2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine

C14H14N4S — CID 102878442

IUPAC2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCc1cncc(CSc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C14H14N4S/c1-9-4-10(7-16-6-9)8-19-14-17-12-3-2-11(15)5-13(12)18-14/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyLYNJYSXYJOIDQQ-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.14
Rot. Bonds3

About 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 102878442) has the molecular formula C14H14N4S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID102878442
Molecular FormulaC14H14N4S
Molecular Weight270.36 g/mol
Exact Mass270.09
IUPAC Name2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCc1cncc(CSc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C14H14N4S/c1-9-4-10(7-16-6-9)8-19-14-17-12-3-2-11(15)5-13(12)18-14/h2-7H,8,15H2,1H3,(H,17,18)
InChIKeyLYNJYSXYJOIDQQ-UHFFFAOYSA-N
XLogP3.14
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.14
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-[(3-methylimidazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 112645813
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 61357884
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 82885306
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-prop-2-enylsulfanyl-3H-benzimidazol-5-amine
CID 84617420
2-pent-3-ynylsulfanyl-3H-benzimidazol-5-amine
CID 104808127
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
4-[(6-amino-1H-benzimidazol-2-yl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 102973863
2-[2-(diethylamino)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 61358076
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-(3,3,3-trifluoropropylsulfanyl)-3H-benzimidazol-5-amine
CID 64566971

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 102878442) is 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine is Cc1cncc(CSc2nc3ccc(N)cc3[nH]2)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is LYNJYSXYJOIDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4S/c1-9-4-10(7-16-6-9)8-19-14-17-12-3-2-11(15)5-13(12)18-14/h2-7H,8,15H2,1H3,(H,17,18).
What are the key properties of 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 270.36 g/mol, XLogP of 3.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 102878442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).