3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile

C14H15N3S — CID 84616908

IUPAC3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile
SMILESN#CCCSc1nc2cc3c(cc2[nH]1)CCCC3
InChIInChI=1S/C14H15N3S/c15-6-3-7-18-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h8-9H,1-5,7H2,(H,16,17)
InChIKeySPVZVTLVWPCTIO-UHFFFAOYSA-N
MW257.36 g/mol
LogP3.45
Rot. Bonds3

About 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile

3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile (PubChem CID 84616908) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile.

Molecular Properties

Compound Name3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile
PubChem CID84616908
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile
SMILESN#CCCSc1nc2cc3c(cc2[nH]1)CCCC3
InChIInChI=1S/C14H15N3S/c15-6-3-7-18-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h8-9H,1-5,7H2,(H,16,17)
InChIKeySPVZVTLVWPCTIO-UHFFFAOYSA-N
XLogP3.45
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 33361420
4-[(6-fluoro-1H-benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84616997
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylsulfanyl)acetonitrile
CID 84616920
2-(1-pyridin-2-ylethylsulfanyl)-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole
CID 57325070
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
N-ethyl-N-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylmethyl)ethanamine
CID 82336716
1-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-yl)ethanamine
CID 82096716
2-[(2,6-dimethylpiperidin-1-yl)methyl]-5,6,7,8-tetrahydro-1H-benzo[f]benzimidazole
CID 82336708
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanenitrile
CID 135990090
2-but-3-ynylsulfanyl-6-methoxy-1H-benzimidazole
CID 63655056
3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-yl)propanamide
CID 82354697
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453

Frequently Asked Questions

What is the IUPAC name of 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile?
The IUPAC name of 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile (CID 84616908) is 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile.
What is the SMILES notation for 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile?
The canonical SMILES for 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile is N#CCCSc1nc2cc3c(cc2[nH]1)CCCC3.
What is the InChIKey of 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile?
The InChIKey is SPVZVTLVWPCTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c15-6-3-7-18-14-16-12-8-10-4-1-2-5-11(10)9-13(12)17-14/h8-9H,1-5,7H2,(H,16,17).
What are the key properties of 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile?
3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile has a molecular weight of 257.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6,7,8-tetrahydro-1H-benzo[f]benzimidazol-2-ylsulfanyl)propanenitrile is sourced from PubChem (CID 84616908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).