5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one

C16H17N3OS — CID 47001407

IUPAC5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one
SMILESCc1ccc(Sc2cc3c(cc2N)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H17N3OS/c1-10-4-6-11(7-5-10)21-15-9-14-13(8-12(15)17)18(2)16(20)19(14)3/h4-9H,17H2,1-3H3
InChIKeyGZVLXVNUVYLQNS-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.92
Rot. Bonds2

About 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one

5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one (PubChem CID 47001407) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one.

Molecular Properties

Compound Name5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one
PubChem CID47001407
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one
SMILESCc1ccc(Sc2cc3c(cc2N)n(C)c(=O)n3C)cc1
InChIInChI=1S/C16H17N3OS/c1-10-4-6-11(7-5-10)21-15-9-14-13(8-12(15)17)18(2)16(20)19(14)3/h4-9H,17H2,1-3H3
InChIKeyGZVLXVNUVYLQNS-UHFFFAOYSA-N
XLogP2.92
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one?
The IUPAC name of 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one (CID 47001407) is 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one.
What is the SMILES notation for 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one?
The canonical SMILES for 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one is Cc1ccc(Sc2cc3c(cc2N)n(C)c(=O)n3C)cc1.
What is the InChIKey of 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one?
The InChIKey is GZVLXVNUVYLQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-10-4-6-11(7-5-10)21-15-9-14-13(8-12(15)17)18(2)16(20)19(14)3/h4-9H,17H2,1-3H3.
What are the key properties of 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one?
5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one has a molecular weight of 299.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1,3-dimethyl-6-(4-methylphenyl)sulfanylbenzimidazol-2-one is sourced from PubChem (CID 47001407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).