2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide

C15H17N5O2S2 — CID 7385215

IUPAC2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N5O2S2/c1-3-8-16-12(21)9-23-15-20-19-14(24-15)18-13(22)17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,16,21)(H2,17,18,19,22)
InChIKeyMCWMKQDFBXPKMX-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.88
Rot. Bonds7

About 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 7385215) has the molecular formula C15H17N5O2S2 and a molecular weight of 363.47 g/mol. Its IUPAC name is 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
PubChem CID7385215
Molecular FormulaC15H17N5O2S2
Molecular Weight363.47 g/mol
Exact Mass363.08
IUPAC Name2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1
InChIInChI=1S/C15H17N5O2S2/c1-3-8-16-12(21)9-23-15-20-19-14(24-15)18-13(22)17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,16,21)(H2,17,18,19,22)
InChIKeyMCWMKQDFBXPKMX-UHFFFAOYSA-N
XLogP2.88
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385431
1-(4-methylphenyl)-3-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385186
2,2-dimethyl-N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 5051222
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16823373
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26902410
1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218
N-(2,4-dimethylphenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385428
2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 51140519
N-[5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 3421974
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798112
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The IUPAC name of 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide (CID 7385215) is 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The canonical SMILES for 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(NC(=O)Nc2ccc(C)cc2)s1.
What is the InChIKey of 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
The InChIKey is MCWMKQDFBXPKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2S2/c1-3-8-16-12(21)9-23-15-20-19-14(24-15)18-13(22)17-11-6-4-10(2)5-7-11/h3-7H,1,8-9H2,2H3,(H,16,21)(H2,17,18,19,22).
What are the key properties of 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide?
2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 363.47 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(4-methylphenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 7385215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).