6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

C18H22N4OS — CID 5279692

IUPAC6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCSCCCNc1nc2ccccc2n1Cc1nc(C)ccc1O
InChIInChI=1S/C18H22N4OS/c1-13-8-9-17(23)15(20-13)12-22-16-7-4-3-6-14(16)21-18(22)19-10-5-11-24-2/h3-4,6-9,23H,5,10-12H2,1-2H3,(H,19,21)
InChIKeyGXQCYPLCHNPBHW-UHFFFAOYSA-N
MW342.47 g/mol
LogP3.66
Rot. Bonds7

About 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol

6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (PubChem CID 5279692) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
PubChem CID5279692
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol
SMILESCSCCCNc1nc2ccccc2n1Cc1nc(C)ccc1O
InChIInChI=1S/C18H22N4OS/c1-13-8-9-17(23)15(20-13)12-22-16-7-4-3-6-14(16)21-18(22)19-10-5-11-24-2/h3-4,6-9,23H,5,10-12H2,1-2H3,(H,19,21)
InChIKeyGXQCYPLCHNPBHW-UHFFFAOYSA-N
XLogP3.66
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The IUPAC name of 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol (CID 5279692) is 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol.
What is the SMILES notation for 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The canonical SMILES for 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is CSCCCNc1nc2ccccc2n1Cc1nc(C)ccc1O.
What is the InChIKey of 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
The InChIKey is GXQCYPLCHNPBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-13-8-9-17(23)15(20-13)12-22-16-7-4-3-6-14(16)21-18(22)19-10-5-11-24-2/h3-4,6-9,23H,5,10-12H2,1-2H3,(H,19,21).
What are the key properties of 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol?
6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol has a molecular weight of 342.47 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[[2-(3-methylsulfanylpropylamino)benzimidazol-1-yl]methyl]pyridin-3-ol is sourced from PubChem (CID 5279692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).