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80088-37-5

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Basic Information
CAS No.: 80088-37-5
Name: N-[5-(2-propynylthio)-1,3,4-thiadiazol-2-yl]acetamide
Molecular Structure:
Molecular Structure of 80088-37-5 (N-[5-(2-propynylthio)-1,3,4-thiadiazol-2-yl]acetamide)
Formula: C7H7N3OS2
Molecular Weight: 213.284
Synonyms: N-(5-(2-Propynylthio)-1,3,4-thiadiazol-2-yl)acetamide;
EINECS: 279-396-4
Density: 1.408 g/cm3
PSA: 111.91000
LogP: 1.87130
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Specification

The Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)-, with the CAS registry number 80088-37-5, is also known as N-(5-(2-Propynylthio)-1,3,4-thiadiazol-2-yl)acetamide. Its EINECS registry number is 279-396-4. This chemical's molecular formula is C7H7N3OS2 and molecular weight is 213.27998. What's more, both its IUPAC name and systematic name are the same which is called N-(5-Prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide.

Physical properties about Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)- are: (1)ACD/LogP: 1.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 5; (6)ACD/BCF (pH 7.4): 5; (7)ACD/KOC (pH 5.5): 108; (8)ACD/KOC (pH 7.4): 106; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 108.42 Å2; (13)Index of Refraction: 1.62; (14)Molar Refractivity: 53.221 cm3; (15)Molar Volume: 151.472 cm3; (16)Surface Tension: 73.415 dyne/cm; (17)Density: 1.408 g/cm3.

Preparation of Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)-: this chemical can be prepared by Acetyl chloride with 5-Prop-2-ynylsulfanyl-[1,3,4]thiadiazol-2-ylamine. This reaction needs reagent Triethylamin and solvent Acetonitrile heating for 1 hour. The yield is 92 %.

Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)- can be prepared by Acetyl chloride with 5-Prop-2-ynylsulfanyl-[1,3,4]thiadiazol-2-ylamine.

Uses of Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)-: it is used to produce other chemicals. For example, it is used to produce C7H7N3OS2. The reaction occurs with reagent Natronlauge and solvent Methanol at temperature of 10-15 °C for 2 hours. The yield is 59 %.

Acetamide, N-(5-(2-propynylthio)-1,3,4-thiadiazol-2-yl)- is used to produce C7H7N3OS2.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(Nc1nnc(SCC#C)s1)C
(2) InChI: InChI=1/C7H7N3OS2/c1-3-4-12-7-10-9-6(13-7)8-5(2)11/h1H,4H2,2H3,(H,8,9,11)
(3) InChIKey: LDXGTEYZWFCVMC-UHFFFAOYAQ