2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile

C13H13N3S2 — CID 107297112

IUPAC2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CC3CCSC3)c2c1
InChIInChI=1S/C13H13N3S2/c14-6-9-1-2-11-12(5-9)16(13(17)15-11)7-10-3-4-18-8-10/h1-2,5,10H,3-4,7-8H2,(H,15,17)
InChIKeyKJOOWQZGJLJDKH-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.32
Rot. Bonds2

About 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile

2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile (PubChem CID 107297112) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
PubChem CID107297112
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CC3CCSC3)c2c1
InChIInChI=1S/C13H13N3S2/c14-6-9-1-2-11-12(5-9)16(13(17)15-11)7-10-3-4-18-8-10/h1-2,5,10H,3-4,7-8H2,(H,15,17)
InChIKeyKJOOWQZGJLJDKH-UHFFFAOYSA-N
XLogP3.32
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.32
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-[(5-oxopyrrolidin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714515
3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714497
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221
2-(chloromethyl)-3-(thiolan-3-ylmethyl)benzimidazole-5-carbonitrile
CID 107297311
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-(dicyclopropylmethyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714338
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
3-[(4-ethylphenyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106900293
2-sulfanylidene-3-(2,3,3-trimethylbutyl)-1H-benzimidazole-5-carbonitrile
CID 104714625
6-iodo-3-(thian-4-ylmethyl)-1H-benzimidazole-2-thione
CID 113487852
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile (CID 107297112) is 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(CC3CCSC3)c2c1.
What is the InChIKey of 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile?
The InChIKey is KJOOWQZGJLJDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c14-6-9-1-2-11-12(5-9)16(13(17)15-11)7-10-3-4-18-8-10/h1-2,5,10H,3-4,7-8H2,(H,15,17).
What are the key properties of 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile?
2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile has a molecular weight of 275.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(thiolan-3-ylmethyl)-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 107297112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).