3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C15H13N3S2 — CID 106005945

IUPAC3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)s1
InChIInChI=1S/C15H13N3S2/c1-2-11-4-5-12(20-11)9-18-14-7-10(8-16)3-6-13(14)17-15(18)19/h3-7H,2,9H2,1H3,(H,17,19)
InChIKeyLIPQSSFOYKIEQK-UHFFFAOYSA-N
MW299.42 g/mol
LogP4.24
Rot. Bonds3

About 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 106005945) has the molecular formula C15H13N3S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID106005945
Molecular FormulaC15H13N3S2
Molecular Weight299.42 g/mol
Exact Mass299.06
IUPAC Name3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)s1
InChIInChI=1S/C15H13N3S2/c1-2-11-4-5-12(20-11)9-18-14-7-10(8-16)3-6-13(14)17-15(18)19/h3-7H,2,9H2,1H3,(H,17,19)
InChIKeyLIPQSSFOYKIEQK-UHFFFAOYSA-N
XLogP4.24
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106034852
3-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714626
3-[(1-methylimidazol-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714478
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-pentan-3-yl-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 113444488
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 106005945) is 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is CCc1ccc(Cn2c(=S)[nH]c3ccc(C#N)cc32)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is LIPQSSFOYKIEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S2/c1-2-11-4-5-12(20-11)9-18-14-7-10(8-16)3-6-13(14)17-15(18)19/h3-7H,2,9H2,1H3,(H,17,19).
What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 299.42 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 106005945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).