5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one

C12H17N3OS — CID 115228596

IUPAC5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(CNCS)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H17N3OS/c1-12(2,6-13-7-17)8-3-4-9-10(5-8)15-11(16)14-9/h3-5,13,17H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyIIJIRCBCFMPTGE-UHFFFAOYSA-N
MW251.35 g/mol
LogP1.61
Rot. Bonds4

About 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one

5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115228596) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115228596
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(C)(CNCS)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C12H17N3OS/c1-12(2,6-13-7-17)8-3-4-9-10(5-8)15-11(16)14-9/h3-5,13,17H,6-7H2,1-2H3,(H2,14,15,16)
InChIKeyIIJIRCBCFMPTGE-UHFFFAOYSA-N
XLogP1.61
TPSA60.68 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-Methylbenzimidazolone
CID 223134
5-(aminomethyl)-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 757168
Cambridge id 5351356
CID 755066
1-(4-Tert-butylphenyl)-3-ethylurea
CID 20777151
1-(2,2-dimethylpropyl)-3-methyl-5-phenyl-1,3-dihydro-2H-benzimidazol-2-one
CID 56651050
5-(2,6-Dimethylphenyl)-1,3-dihydrobenzimidazol-2-one
CID 122656604
5-(aminomethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
CID 16189454
4-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 12501974
6-(2-Fluoro-phenyl)-1-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 44397734
6-(3-Fluoro-phenyl)-1-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 44397751
6-(4-Fluoro-phenyl)-1-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 44397913
6-(3,4-Difluoro-phenyl)-1-isopropyl-1,3-dihydro-benzoimidazol-2-one
CID 44397914

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one (CID 115228596) is 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one is CC(C)(CNCS)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is IIJIRCBCFMPTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-12(2,6-13-7-17)8-3-4-9-10(5-8)15-11(16)14-9/h3-5,13,17H,6-7H2,1-2H3,(H2,14,15,16).
What are the key properties of 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one?
5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 251.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-1-(sulfanylmethylamino)propan-2-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115228596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).