1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol

C13H19N3OS — CID 43166361

IUPAC1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3OS/c1-2-7-14-8-10(17)9-18-13-15-11-5-3-4-6-12(11)16-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16)
InChIKeyOIKCMZNWWCWOFQ-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.02
Rot. Bonds7

About 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol

1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol (PubChem CID 43166361) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
PubChem CID43166361
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
SMILESCCCNCC(O)CSc1nc2ccccc2[nH]1
InChIInChI=1S/C13H19N3OS/c1-2-7-14-8-10(17)9-18-13-15-11-5-3-4-6-12(11)16-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16)
InChIKeyOIKCMZNWWCWOFQ-UHFFFAOYSA-N
XLogP2.02
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-(1H-benzimidazol-2-ylsulfanyl)-3-butoxypropan-2-ol
CID 107264062
2-[(2S)-2-methylbutyl]sulfanyl-1H-benzimidazole
CID 42135960
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
1-(1H-benzimidazol-2-ylsulfanyl)-4-hydroperoxy-5-methylhex-5-en-2-ol
CID 58091790
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
N-[2-(1H-benzimidazol-2-ylsulfanyl)-1-(oxolan-3-yl)ethyl]propan-1-amine
CID 104755266

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol?
The IUPAC name of 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol (CID 43166361) is 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol?
The canonical SMILES for 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol is CCCNCC(O)CSc1nc2ccccc2[nH]1.
What is the InChIKey of 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol?
The InChIKey is OIKCMZNWWCWOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-7-14-8-10(17)9-18-13-15-11-5-3-4-6-12(11)16-13/h3-6,10,14,17H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol?
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol has a molecular weight of 265.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 43166361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).