3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

C14H10BrN3S2 — CID 106034852

IUPAC3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1
InChIInChI=1S/C14H10BrN3S2/c15-13-4-2-10(20-13)5-6-18-12-7-9(8-16)1-3-11(12)17-14(18)19/h1-4,7H,5-6H2,(H,17,19)
InChIKeyWDADMPDWVBIRLE-UHFFFAOYSA-N
MW364.29 g/mol
LogP4.64
Rot. Bonds3

About 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile

3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (PubChem CID 106034852) has the molecular formula C14H10BrN3S2 and a molecular weight of 364.29 g/mol. Its IUPAC name is 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
PubChem CID106034852
Molecular FormulaC14H10BrN3S2
Molecular Weight364.29 g/mol
Exact Mass362.95
IUPAC Name3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
SMILESN#Cc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1
InChIInChI=1S/C14H10BrN3S2/c15-13-4-2-10(20-13)5-6-18-12-7-9(8-16)1-3-11(12)17-14(18)19/h1-4,7H,5-6H2,(H,17,19)
InChIKeyWDADMPDWVBIRLE-UHFFFAOYSA-N
XLogP4.64
TPSA44.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 54.64
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-[2-(5-bromothiophen-2-yl)ethyl]-5-methyl-1H-benzimidazole-2-thione
CID 106034797
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714149
3-[2-(5-bromothiophen-2-yl)ethyl]-6-iodo-1H-benzimidazole-2-thione
CID 106034916
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106005945
3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 106419408
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-benzimidazole-5-carbonitrile
CID 104714600
6-bromo-3-[2-(5-bromothiophen-2-yl)ethyl]-1H-imidazo[4,5-b]pyridine-2-thione
CID 106034934
2-sulfanylidene-3-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carbonitrile
CID 113444487
3-[(1-methylcyclopentyl)methyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714489
2-sulfanylidene-3-[2-(triazol-1-yl)ethyl]-1H-benzimidazole-5-carbonitrile
CID 104714651
2-(6-cyano-2-sulfanylidene-3H-benzimidazol-1-yl)ethylurea
CID 104714624
3-[2-(1-methylpiperidin-4-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 114516221

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The IUPAC name of 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile (CID 106034852) is 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is N#Cc1ccc2[nH]c(=S)n(CCc3ccc(Br)s3)c2c1.
What is the InChIKey of 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
The InChIKey is WDADMPDWVBIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3S2/c15-13-4-2-10(20-13)5-6-18-12-7-9(8-16)1-3-11(12)17-14(18)19/h1-4,7H,5-6H2,(H,17,19).
What are the key properties of 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile?
3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile has a molecular weight of 364.29 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-bromothiophen-2-yl)ethyl]-2-sulfanylidene-1H-benzimidazole-5-carbonitrile is sourced from PubChem (CID 106034852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).