2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol

C12H17N3OS — CID 84617400

IUPAC2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
SMILESCN(C)CCCSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C12H17N3OS/c1-15(2)6-3-7-17-12-13-10-5-4-9(16)8-11(10)14-12/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyQFMCZRWVKNCWNK-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.31
Rot. Bonds5

About 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol

2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol (PubChem CID 84617400) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
PubChem CID84617400
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol
SMILESCN(C)CCCSc1nc2ccc(O)cc2[nH]1
InChIInChI=1S/C12H17N3OS/c1-15(2)6-3-7-17-12-13-10-5-4-9(16)8-11(10)14-12/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,14)
InChIKeyQFMCZRWVKNCWNK-UHFFFAOYSA-N
XLogP2.31
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)ethylsulfanyl]-3H-benzimidazol-5-ol
CID 84617398
2-(2-fluoropropylsulfanyl)-3H-benzimidazol-5-ol
CID 84617418
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-prop-2-ynylsulfanyl-3H-benzimidazol-5-ol
CID 84617405
N,N-diethyl-2-[(6-hydroxy-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 84617366
N-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 62583196
N,N-dimethyl-2-[(2-propylsulfanyl-3H-benzimidazol-5-yl)oxy]ethanamine
CID 70810022
2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
CID 13134043
5-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]pentan-1-ol
CID 62229190
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617391
2-[(3-fluorophenyl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617402
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol?
The IUPAC name of 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol (CID 84617400) is 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol.
What is the SMILES notation for 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol?
The canonical SMILES for 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol is CN(C)CCCSc1nc2ccc(O)cc2[nH]1.
What is the InChIKey of 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol?
The InChIKey is QFMCZRWVKNCWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-15(2)6-3-7-17-12-13-10-5-4-9(16)8-11(10)14-12/h4-5,8,16H,3,6-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol?
2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol has a molecular weight of 251.35 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylsulfanyl]-3H-benzimidazol-5-ol is sourced from PubChem (CID 84617400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).