3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide

C10H10N4S2 — CID 5273666

IUPAC3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H10N4S2/c11-9(15)8-3-1-2-7(4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyZQAMKMMQTZTOLH-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.73
Rot. Bonds4

About 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide

3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide (PubChem CID 5273666) has the molecular formula C10H10N4S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
PubChem CID5273666
Molecular FormulaC10H10N4S2
Molecular Weight250.35 g/mol
Exact Mass250.03
IUPAC Name3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1cccc(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H10N4S2/c11-9(15)8-3-1-2-7(4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyZQAMKMMQTZTOLH-UHFFFAOYSA-N
XLogP1.73
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The IUPAC name of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide (CID 5273666) is 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide is NC(=S)c1cccc(CSc2ncn[nH]2)c1.
What is the InChIKey of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The InChIKey is ZQAMKMMQTZTOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c11-9(15)8-3-1-2-7(4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14).
What are the key properties of 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide has a molecular weight of 250.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide is sourced from PubChem (CID 5273666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).