3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol

C12H17N3OS — CID 64898748

IUPAC3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
SMILESCc1ccc2nc(SC(CO)C(C)N)[nH]c2c1
InChIInChI=1S/C12H17N3OS/c1-7-3-4-9-10(5-7)15-12(14-9)17-11(6-16)8(2)13/h3-5,8,11,16H,6,13H2,1-2H3,(H,14,15)
InChIKeySRPXOKQBCJFYOO-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.67
Rot. Bonds4

About 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol

3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol (PubChem CID 64898748) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
PubChem CID64898748
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
SMILESCc1ccc2nc(SC(CO)C(C)N)[nH]c2c1
InChIInChI=1S/C12H17N3OS/c1-7-3-4-9-10(5-7)15-12(14-9)17-11(6-16)8(2)13/h3-5,8,11,16H,6,13H2,1-2H3,(H,14,15)
InChIKeySRPXOKQBCJFYOO-UHFFFAOYSA-N
XLogP1.67
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
3-amino-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]hexan-1-ol
CID 114370156
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]pentan-3-amine
CID 62874439
6-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)disulfanyl]-1H-benzimidazole;molecular hydrogen
CID 144612475
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62874777
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
methanol;(1S)-1-(6-methyl-1H-benzimidazol-2-yl)ethanamine
CID 143560224
5-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]aniline
CID 62874080
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The IUPAC name of 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol (CID 64898748) is 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol is Cc1ccc2nc(SC(CO)C(C)N)[nH]c2c1.
What is the InChIKey of 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The InChIKey is SRPXOKQBCJFYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-7-3-4-9-10(5-7)15-12(14-9)17-11(6-16)8(2)13/h3-5,8,11,16H,6,13H2,1-2H3,(H,14,15).
What are the key properties of 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol has a molecular weight of 251.35 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 64898748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).