2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide

C10H8F3N3S2 — CID 84614990

IUPAC2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
SMILESNC(=S)CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)5-1-2-6-7(3-5)16-9(15-6)18-4-8(14)17/h1-3H,4H2,(H2,14,17)(H,15,16)
InChIKeyNFCVIJDXLRWDHF-UHFFFAOYSA-N
MW291.32 g/mol
LogP2.96
Rot. Bonds3

About 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide

2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide (PubChem CID 84614990) has the molecular formula C10H8F3N3S2 and a molecular weight of 291.32 g/mol. Its IUPAC name is 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide.

Molecular Properties

Compound Name2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
PubChem CID84614990
Molecular FormulaC10H8F3N3S2
Molecular Weight291.32 g/mol
Exact Mass291.01
IUPAC Name2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide
SMILESNC(=S)CSc1nc2ccc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C10H8F3N3S2/c11-10(12,13)5-1-2-6-7(3-5)16-9(15-6)18-4-8(14)17/h1-3H,4H2,(H2,14,17)(H,15,16)
InChIKeyNFCVIJDXLRWDHF-UHFFFAOYSA-N
XLogP2.96
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]propan-2-amine
CID 84617046
4-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]butan-1-amine
CID 84614974
2-[(4-bromophenyl)methylsulfanyl]-6-(trifluoromethyl)-1H-benzimidazole;hydrobromide
CID 2798753
2-[(5,6-dimethoxy-1H-benzimidazol-2-yl)sulfanyl]ethanethioamide
CID 84616845
5-hydroxy-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]pyran-4-one
CID 75426662
N-(4-phenoxyphenyl)-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]acetamide
CID 86282679
2-(3,7-dimethylocta-2,6-dienylsulfanyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 67916028
2-fluoro-6-(trifluoromethyl)-1H-benzimidazole
CID 131028936
4-[2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]morpholine
CID 54161012
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
6-(trifluoromethyl)-1H-benzimidazole-2-carbohydrazide
CID 172562577
2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
CID 67570387

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide?
The IUPAC name of 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide (CID 84614990) is 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide.
What is the SMILES notation for 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide?
The canonical SMILES for 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide is NC(=S)CSc1nc2ccc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide?
The InChIKey is NFCVIJDXLRWDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3S2/c11-10(12,13)5-1-2-6-7(3-5)16-9(15-6)18-4-8(14)17/h1-3H,4H2,(H2,14,17)(H,15,16).
What are the key properties of 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide?
2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide has a molecular weight of 291.32 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]ethanethioamide is sourced from PubChem (CID 84614990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).