methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate

C10H13ClN2S — CID 2725551

IUPACmethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C10H13ClN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3/b12-10-
InChIKeyOWYIYYHCFABRSL-BENRWUELSA-N
MW228.75 g/mol
LogP3.25
Rot. Bonds1

About methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate

methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate (PubChem CID 2725551) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate
PubChem CID2725551
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Namemethyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate
SMILESCS/C(=N\c1ccc(Cl)cc1)N(C)C
InChIInChI=1S/C10H13ClN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3/b12-10-
InChIKeyOWYIYYHCFABRSL-BENRWUELSA-N
XLogP3.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate 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 methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate?
The IUPAC name of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate (CID 2725551) is methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate.
What is the SMILES notation for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate?
The canonical SMILES for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate is CS/C(=N\c1ccc(Cl)cc1)N(C)C.
What is the InChIKey of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate?
The InChIKey is OWYIYYHCFABRSL-BENRWUELSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-13(2)10(14-3)12-9-6-4-8(11)5-7-9/h4-7H,1-3H3/b12-10-.
What are the key properties of methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate?
methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate has a molecular weight of 228.75 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-(4-chlorophenyl)-N,N-dimethylcarbamimidothioate is sourced from PubChem (CID 2725551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).