1,3-dimethyl-1-phenylsulfanylurea

C9H12N2OS — CID 21316660

IUPAC1,3-dimethyl-1-phenylsulfanylurea
SMILESCNC(=O)N(C)Sc1ccccc1
InChIInChI=1S/C9H12N2OS/c1-10-9(12)11(2)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
InChIKeyKOEPBPKIXVMAKC-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.96
Rot. Bonds2

About 1,3-dimethyl-1-phenylsulfanylurea

1,3-dimethyl-1-phenylsulfanylurea (PubChem CID 21316660) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 1,3-dimethyl-1-phenylsulfanylurea.

Molecular Properties

Compound Name1,3-dimethyl-1-phenylsulfanylurea
PubChem CID21316660
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name1,3-dimethyl-1-phenylsulfanylurea
SMILESCNC(=O)N(C)Sc1ccccc1
InChIInChI=1S/C9H12N2OS/c1-10-9(12)11(2)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
InChIKeyKOEPBPKIXVMAKC-UHFFFAOYSA-N
XLogP1.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dimethyl-1-phenylsulfanylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-phenylsulfanylurea?
The IUPAC name of 1,3-dimethyl-1-phenylsulfanylurea (CID 21316660) is 1,3-dimethyl-1-phenylsulfanylurea.
What is the SMILES notation for 1,3-dimethyl-1-phenylsulfanylurea?
The canonical SMILES for 1,3-dimethyl-1-phenylsulfanylurea is CNC(=O)N(C)Sc1ccccc1.
What is the InChIKey of 1,3-dimethyl-1-phenylsulfanylurea?
The InChIKey is KOEPBPKIXVMAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-10-9(12)11(2)13-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12).
What are the key properties of 1,3-dimethyl-1-phenylsulfanylurea?
1,3-dimethyl-1-phenylsulfanylurea has a molecular weight of 196.27 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-phenylsulfanylurea is sourced from PubChem (CID 21316660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).