1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide

C8H8N4S2 — CID 62949436

IUPAC1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccsc2)n1
InChIInChI=1S/C8H8N4S2/c9-7(13)8-10-5-12(11-8)3-6-1-2-14-4-6/h1-2,4-5H,3H2,(H2,9,13)
InChIKeySWKSUZZHUBVPAB-UHFFFAOYSA-N
MW224.31 g/mol
LogP1.02
Rot. Bonds3

About 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide

1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide (PubChem CID 62949436) has the molecular formula C8H8N4S2 and a molecular weight of 224.31 g/mol. Its IUPAC name is 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide.

Molecular Properties

Compound Name1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
PubChem CID62949436
Molecular FormulaC8H8N4S2
Molecular Weight224.31 g/mol
Exact Mass224.02
IUPAC Name1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
SMILESNC(=S)c1ncn(Cc2ccsc2)n1
InChIInChI=1S/C8H8N4S2/c9-7(13)8-10-5-12(11-8)3-6-1-2-14-4-6/h1-2,4-5H,3H2,(H2,9,13)
InChIKeySWKSUZZHUBVPAB-UHFFFAOYSA-N
XLogP1.02
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,4-dimethylphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950906
1-(pyridin-3-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 62949800
1-[(4-methoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949986
1-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950166
1-[(5-bromothiophen-2-yl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62949425
1-[(5-methyl-3-pyridinyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 102878770
1-(thiophen-3-ylmethyl)pyrazol-3-amine
CID 47002679
1-(naphthalen-1-ylmethyl)-1,2,4-triazole-3-carbothioamide
CID 55153724
1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbothioamide
CID 62950000
1-(thiophen-3-ylmethyl)pyrrole-2-carbothioamide
CID 114654220
3-bromo-1-(thiophen-3-ylmethyl)pyrazole
CID 131182014
1,3-dimethyl-5-[methyl(thiophen-3-ylmethyl)amino]pyrazole-4-carbothioamide
CID 63758073

Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The IUPAC name of 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide (CID 62949436) is 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide.
What is the SMILES notation for 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The canonical SMILES for 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide is NC(=S)c1ncn(Cc2ccsc2)n1.
What is the InChIKey of 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
The InChIKey is SWKSUZZHUBVPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4S2/c9-7(13)8-10-5-12(11-8)3-6-1-2-14-4-6/h1-2,4-5H,3H2,(H2,9,13).
What are the key properties of 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide?
1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide has a molecular weight of 224.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-3-ylmethyl)-1,2,4-triazole-3-carbothioamide is sourced from PubChem (CID 62949436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).