2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

C9H12N4O2S3 — CID 2669646

IUPAC2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C9H12N4O2S3/c1-3-4-10-7(15)11-6(14)5-17-9-13-12-8(16-2)18-9/h3H,1,4-5H2,2H3,(H2,10,11,14,15)
InChIKeyATFAJZQDMQESOB-UHFFFAOYSA-N
MW304.42 g/mol
LogP1.36
Rot. Bonds6

About 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide

2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (PubChem CID 2669646) has the molecular formula C9H12N4O2S3 and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
PubChem CID2669646
Molecular FormulaC9H12N4O2S3
Molecular Weight304.42 g/mol
Exact Mass304.01
IUPAC Name2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
SMILESC=CCNC(=O)NC(=O)CSc1nnc(SC)s1
InChIInChI=1S/C9H12N4O2S3/c1-3-4-10-7(15)11-6(14)5-17-9-13-12-8(16-2)18-9/h3H,1,4-5H2,2H3,(H2,10,11,14,15)
InChIKeyATFAJZQDMQESOB-UHFFFAOYSA-N
XLogP1.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The IUPAC name of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide (CID 2669646) is 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide.
What is the SMILES notation for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The canonical SMILES for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is C=CCNC(=O)NC(=O)CSc1nnc(SC)s1.
What is the InChIKey of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
The InChIKey is ATFAJZQDMQESOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2S3/c1-3-4-10-7(15)11-6(14)5-17-9-13-12-8(16-2)18-9/h3H,1,4-5H2,2H3,(H2,10,11,14,15).
What are the key properties of 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide?
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide has a molecular weight of 304.42 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide is sourced from PubChem (CID 2669646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).