2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile

C13H14N4S — CID 65496581

IUPAC2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C13H14N4S/c14-6-5-13(3-4-13)8-18-12-16-10-2-1-9(15)7-11(10)17-12/h1-2,7H,3-5,8,15H2,(H,16,17)
InChIKeyFSSTZWBERKARFC-UHFFFAOYSA-N
MW258.35 g/mol
LogP2.93
Rot. Bonds4

About 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile

2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile (PubChem CID 65496581) has the molecular formula C13H14N4S and a molecular weight of 258.35 g/mol. Its IUPAC name is 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile
PubChem CID65496581
Molecular FormulaC13H14N4S
Molecular Weight258.35 g/mol
Exact Mass258.09
IUPAC Name2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CSc2nc3ccc(N)cc3[nH]2)CC1
InChIInChI=1S/C13H14N4S/c14-6-5-13(3-4-13)8-18-12-16-10-2-1-9(15)7-11(10)17-12/h1-2,7H,3-5,8,15H2,(H,16,17)
InChIKeyFSSTZWBERKARFC-UHFFFAOYSA-N
XLogP2.93
TPSA78.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-[[(2R)-pyrrolidin-2-yl]methylsulfanyl]-3H-benzimidazol-5-amine
CID 102820465
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
4-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-2-methylbenzonitrile
CID 81276009
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
2-(azetidin-3-ylsulfanyl)-3H-benzimidazol-5-amine
CID 112645841

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile (CID 65496581) is 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile is N#CCC1(CSc2nc3ccc(N)cc3[nH]2)CC1.
What is the InChIKey of 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
The InChIKey is FSSTZWBERKARFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4S/c14-6-5-13(3-4-13)8-18-12-16-10-2-1-9(15)7-11(10)17-12/h1-2,7H,3-5,8,15H2,(H,16,17).
What are the key properties of 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile?
2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile has a molecular weight of 258.35 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65496581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).