2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine

C15H16N4OS — CID 82885306

IUPAC2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCOc1cc(C)nc(CSc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C15H16N4OS/c1-9-5-12(20-2)7-11(17-9)8-21-15-18-13-4-3-10(16)6-14(13)19-15/h3-7H,8,16H2,1-2H3,(H,18,19)
InChIKeyKITOQBROZNUALU-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.15
Rot. Bonds4

About 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine

2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine (PubChem CID 82885306) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
PubChem CID82885306
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
SMILESCOc1cc(C)nc(CSc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C15H16N4OS/c1-9-5-12(20-2)7-11(17-9)8-21-15-18-13-4-3-10(16)6-14(13)19-15/h3-7H,8,16H2,1-2H3,(H,18,19)
InChIKeyKITOQBROZNUALU-UHFFFAOYSA-N
XLogP3.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.15
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

2-[(2-bromo-5-methoxyphenyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 65327093
3-methoxy-4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]aniline
CID 82893476
2-[[4-(furan-2-ylmethylsulfanyl)-6-methyl-2-pyridinyl]methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 67759688
2-(pyrazin-2-ylmethylsulfanyl)-3H-benzimidazol-5-amine
CID 112645835
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
2-[(5-methyl-3-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 102878442
2-[(6-chloropyridazin-3-yl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 104514315
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanylmethyl]-3-methyl-1,2-oxazole
CID 18099720
2-[(1-butan-2-ylpyrazol-3-yl)methylsulfanyl]-3H-benzimidazol-5-amine
CID 64777268
2-[2-(4-methoxy-3-methyl-2-pyridinyl)ethylsulfanyl]-3H-benzimidazol-5-amine
CID 143294190
4-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-2-methylaniline
CID 82892721
2-[(4-chloro-2-pyridinyl)methylsulfanyl]-6-methoxy-1H-benzimidazole
CID 79245493

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine (CID 82885306) is 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine is COc1cc(C)nc(CSc2nc3ccc(N)cc3[nH]2)c1.
What is the InChIKey of 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
The InChIKey is KITOQBROZNUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9-5-12(20-2)7-11(17-9)8-21-15-18-13-4-3-10(16)6-14(13)19-15/h3-7H,8,16H2,1-2H3,(H,18,19).
What are the key properties of 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine?
2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine has a molecular weight of 300.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-6-methyl-2-pyridinyl)methylsulfanyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 82885306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).