2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol

C13H19N3OS — CID 64806936

IUPAC2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
SMILESCc1ccc2nc(SCCC(C)(N)CO)[nH]c2c1
InChIInChI=1S/C13H19N3OS/c1-9-3-4-10-11(7-9)16-12(15-10)18-6-5-13(2,14)8-17/h3-4,7,17H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyXRJQJFFHRVXQPY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.06
Rot. Bonds5

About 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol

2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol (PubChem CID 64806936) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol.

Molecular Properties

Compound Name2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
PubChem CID64806936
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol
SMILESCc1ccc2nc(SCCC(C)(N)CO)[nH]c2c1
InChIInChI=1S/C13H19N3OS/c1-9-3-4-10-11(7-9)16-12(15-10)18-6-5-13(2,14)8-17/h3-4,7,17H,5-6,8,14H2,1-2H3,(H,15,16)
InChIKeyXRJQJFFHRVXQPY-UHFFFAOYSA-N
XLogP2.06
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
2-(ethylamino)-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 62874770
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
4-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethyl]aniline
CID 63517780
2-methyl-2-(methylamino)-5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentanoic acid
CID 62873921
2-(3,3-dimethylbutylsulfanyl)-3H-benzimidazol-5-amine
CID 54958043
2-(2-bromoprop-2-enylsulfanyl)-6-methyl-1H-benzimidazole
CID 923736
2-(2-azidoethylsulfanyl)-6-methyl-1H-benzimidazole
CID 62874259
2-amino-3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropan-1-ol
CID 64821084

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The IUPAC name of 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol (CID 64806936) is 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol.
What is the SMILES notation for 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The canonical SMILES for 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol is Cc1ccc2nc(SCCC(C)(N)CO)[nH]c2c1.
What is the InChIKey of 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
The InChIKey is XRJQJFFHRVXQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9-3-4-10-11(7-9)16-12(15-10)18-6-5-13(2,14)8-17/h3-4,7,17H,5-6,8,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol?
2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol has a molecular weight of 265.38 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butan-1-ol is sourced from PubChem (CID 64806936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).