4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile

C14H11N5OS — CID 63880844

IUPAC4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2nc3ccc(N)cc3[nH]2)ccn1
InChIInChI=1S/C14H11N5OS/c15-7-11-5-9(3-4-17-11)8-21(20)14-18-12-2-1-10(16)6-13(12)19-14/h1-6H,8,16H2,(H,18,19)
InChIKeyHTLACVRIWNCHNB-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.72
Rot. Bonds3

About 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile

4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile (PubChem CID 63880844) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
PubChem CID63880844
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
SMILESN#Cc1cc(CS(=O)c2nc3ccc(N)cc3[nH]2)ccn1
InChIInChI=1S/C14H11N5OS/c15-7-11-5-9(3-4-17-11)8-21(20)14-18-12-2-1-10(16)6-13(12)19-14/h1-6H,8,16H2,(H,18,19)
InChIKeyHTLACVRIWNCHNB-UHFFFAOYSA-N
XLogP1.72
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-aminophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63881039
4-[(6-amino-1,3-benzothiazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile
CID 63880653
2-[(1-methylpyrazol-3-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 82877295
2-[(2-bromophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 61367877
2-[(6-methyl-2-pyridinyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 79260541
2-[(2-methyltetrazol-5-yl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 107052253
4-[(4-bromophenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 64691308
2-(3,3-dimethylbutylsulfinyl)-3H-benzimidazol-5-amine
CID 54958098
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
CID 102619650
2-(cyclobutylmethylsulfinyl)-3H-benzimidazol-5-amine
CID 65457696
4-[(2-amino-5-methoxyphenyl)sulfinylmethyl]pyridine-2-carbonitrile
CID 81207543
3-[(6-amino-1H-benzimidazol-2-yl)sulfinyl]-N-methylpropanamide
CID 62326631

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile (CID 63880844) is 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile is N#Cc1cc(CS(=O)c2nc3ccc(N)cc3[nH]2)ccn1.
What is the InChIKey of 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
The InChIKey is HTLACVRIWNCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c15-7-11-5-9(3-4-17-11)8-21(20)14-18-12-2-1-10(16)6-13(12)19-14/h1-6H,8,16H2,(H,18,19).
What are the key properties of 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile?
4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile has a molecular weight of 297.34 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-1H-benzimidazol-2-yl)sulfinylmethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 63880844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).