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

C10H10N4S2 — CID 5273665

IUPAC4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H10N4S2/c11-9(15)8-3-1-7(2-4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyHJJZFFBWRLJBSV-UHFFFAOYSA-N
MW250.35 g/mol
LogP1.73
Rot. Bonds4

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

4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide (PubChem CID 5273665) has the molecular formula C10H10N4S2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
PubChem CID5273665
Molecular FormulaC10H10N4S2
Molecular Weight250.35 g/mol
Exact Mass250.03
IUPAC Name4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(CSc2ncn[nH]2)cc1
InChIInChI=1S/C10H10N4S2/c11-9(15)8-3-1-7(2-4-8)5-16-10-12-6-13-14-10/h1-4,6H,5H2,(H2,11,15)(H,12,13,14)
InChIKeyHJJZFFBWRLJBSV-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'}

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Related Compounds

3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 719014
3-benzylthio-1H-1,2,4-triazole
CID 706536
2-Fluorobenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 573296
3-methylbenzyl 1H-1,2,4-triazol-3-yl sulfide
CID 675234
Sbb040972
CID 719019
N-benzyl-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834051
3-[(4-fluorobenzyl)sulfanyl]-N-(4-methylbenzyl)-4H-1,2,4-triazol-4-amine
CID 834052
N-(4-fluorobenzyl)-N-{3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazol-4-yl}amine
CID 834056
4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]benzonitrile
CID 2385678
1H-1,2,4-Triazole, 5-[(phenylmethyl)sulfinyl]-
CID 44267296
1,4-bis(((4H-1,2,4-triazol-3-yl)thio)methyl)benzene
CID 686656
5-[(2-methylphenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 2921228

Frequently Asked Questions

What is the IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The IUPAC name of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide (CID 5273665) is 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide.
What is the SMILES notation for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The canonical SMILES for 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide is NC(=S)c1ccc(CSc2ncn[nH]2)cc1.
What is the InChIKey of 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
The InChIKey is HJJZFFBWRLJBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4S2/c11-9(15)8-3-1-7(2-4-8)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 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide?
4-(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 4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzenecarbothioamide is sourced from PubChem (CID 5273665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).