3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol

C13H19N3OS — CID 106305112

IUPAC3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol
SMILESCc1nc2cc(N)ccc2n1CCSCCCO
InChIInChI=1S/C13H19N3OS/c1-10-15-12-9-11(14)3-4-13(12)16(10)5-8-18-7-2-6-17/h3-4,9,17H,2,5-8,14H2,1H3
InChIKeyYVRLQONZDSLIDE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.04
Rot. Bonds6

About 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol

3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol (PubChem CID 106305112) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol
PubChem CID106305112
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol
SMILESCc1nc2cc(N)ccc2n1CCSCCCO
InChIInChI=1S/C13H19N3OS/c1-10-15-12-9-11(14)3-4-13(12)16(10)5-8-18-7-2-6-17/h3-4,9,17H,2,5-8,14H2,1H3
InChIKeyYVRLQONZDSLIDE-UHFFFAOYSA-N
XLogP2.04
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 107849624
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2-methyl-1-(3-phenylpropyl)benzimidazol-5-amine
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3-[5-amino-1-(3-hydroxypropyl)benzimidazol-2-yl]propan-1-ol
CID 43822520
4-(5-amino-2-methylbenzimidazol-1-yl)-1-methoxybutan-2-ol
CID 106248081
2-tert-butyl-1-(3-methylsulfanylpropyl)benzimidazol-5-amine
CID 63957853
3-[5-amino-2-(2-methylpropyl)benzimidazol-1-yl]propan-1-ol
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2-methylbenzimidazole-1,5-diamine
CID 83418174
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CID 62507980

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol (CID 106305112) is 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol is Cc1nc2cc(N)ccc2n1CCSCCCO.
What is the InChIKey of 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol?
The InChIKey is YVRLQONZDSLIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-10-15-12-9-11(14)3-4-13(12)16(10)5-8-18-7-2-6-17/h3-4,9,17H,2,5-8,14H2,1H3.
What are the key properties of 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol?
3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol has a molecular weight of 265.38 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-amino-2-methylbenzimidazol-1-yl)ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106305112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).