3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

C13H15N5OS2 — CID 3498239

IUPAC3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H15N5OS2/c1-8-5-4-6-10(7-8)11(19)14-12(20)17-18-9(2)15-16-13(18)21-3/h4-7H,1-3H3,(H2,14,17,19,20)
InChIKeyJCNATOWUYBBBEZ-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.88
Rot. Bonds3

About 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide

3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (PubChem CID 3498239) has the molecular formula C13H15N5OS2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
PubChem CID3498239
Molecular FormulaC13H15N5OS2
Molecular Weight321.43 g/mol
Exact Mass321.07
IUPAC Name3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide
SMILESCSc1nnc(C)n1NC(=S)NC(=O)c1cccc(C)c1
InChIInChI=1S/C13H15N5OS2/c1-8-5-4-6-10(7-8)11(19)14-12(20)17-18-9(2)15-16-13(18)21-3/h4-7H,1-3H3,(H2,14,17,19,20)
InChIKeyJCNATOWUYBBBEZ-UHFFFAOYSA-N
XLogP1.88
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The IUPAC name of 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide (CID 3498239) is 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The canonical SMILES for 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is CSc1nnc(C)n1NC(=S)NC(=O)c1cccc(C)c1.
What is the InChIKey of 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
The InChIKey is JCNATOWUYBBBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5OS2/c1-8-5-4-6-10(7-8)11(19)14-12(20)17-18-9(2)15-16-13(18)21-3/h4-7H,1-3H3,(H2,14,17,19,20).
What are the key properties of 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide?
3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide has a molecular weight of 321.43 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)carbamothioyl]benzamide is sourced from PubChem (CID 3498239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).