1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol

C16H17N3OS — CID 64812364

IUPAC1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol
SMILESNCC(O)(CSc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C16H17N3OS/c17-10-16(20,12-6-2-1-3-7-12)11-21-15-18-13-8-4-5-9-14(13)19-15/h1-9,20H,10-11,17H2,(H,18,19)
InChIKeyKZOQNQSQHZXFLK-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.50
Rot. Bonds5

About 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol

1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol (PubChem CID 64812364) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol
PubChem CID64812364
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol
SMILESNCC(O)(CSc1nc2ccccc2[nH]1)c1ccccc1
InChIInChI=1S/C16H17N3OS/c17-10-16(20,12-6-2-1-3-7-12)11-21-15-18-13-8-4-5-9-14(13)19-15/h1-9,20H,10-11,17H2,(H,18,19)
InChIKeyKZOQNQSQHZXFLK-UHFFFAOYSA-N
XLogP2.50
TPSA74.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[8-(1H-benzimidazol-2-ylsulfanyl)octylsulfanyl]-1H-benzimidazole
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3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
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6-(1H-benzimidazol-2-ylsulfanyl)hexanoic acid
CID 46784599
6-(1H-benzimidazol-2-ylsulfanyl)-2,2-dimethylhexan-1-amine
CID 106713292
1-amino-3-tert-butylsulfanyl-2-phenylpropan-2-ol
CID 64812177
8-(1H-benzimidazol-2-ylsulfanyl)octan-1-ol
CID 22675439
2-(2-phenylethylsulfanyl)-1H-benzimidazole;hydrobromide
CID 134106203
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CID 55017219
1-amino-3-(2-methylphenyl)sulfanyl-2-phenylpropan-2-ol
CID 64813417

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol?
The IUPAC name of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol (CID 64812364) is 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol?
The canonical SMILES for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol is NCC(O)(CSc1nc2ccccc2[nH]1)c1ccccc1.
What is the InChIKey of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol?
The InChIKey is KZOQNQSQHZXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c17-10-16(20,12-6-2-1-3-7-12)11-21-15-18-13-8-4-5-9-14(13)19-15/h1-9,20H,10-11,17H2,(H,18,19).
What are the key properties of 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol?
1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol has a molecular weight of 299.40 g/mol, XLogP of 2.50, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1H-benzimidazol-2-ylsulfanyl)-2-phenylpropan-2-ol is sourced from PubChem (CID 64812364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).