methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate

C9H11ClN2S — CID 2725135

IUPACmethyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1cccc(Cl)c1)SC
InChIInChI=1S/C9H11ClN2S/c1-11-9(13-2)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,12)
InChIKeyKTCBIOZDBIFEMI-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.10
Rot. Bonds1

About methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate

methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate (PubChem CID 2725135) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate
PubChem CID2725135
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Namemethyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate
SMILESC/N=C(/Nc1cccc(Cl)c1)SC
InChIInChI=1S/C9H11ClN2S/c1-11-9(13-2)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,12)
InChIKeyKTCBIOZDBIFEMI-UHFFFAOYSA-N
XLogP3.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.10
H-Bond Donors ≤ 51
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-(3-chlorophenyl)-N'-methylcarbamimidothioate 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

N-(2-chlorophenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 2378238
N-(3-Chloro-4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
CID 383599
1,3,5-Triazine-2,4-diamine, 1-(3-chlorophenyl)-1,6-dihydro-6,6-dimethyl-
CID 407233
5-[(3-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 4962085
Methyl n,n'-diphenylcarbamimidothioate
CID 221767
N-(3,5-dichlorophenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2729997
methyl N'-(4-chlorophenyl)imidothiocarbamate hydroiodide
CID 2818221
1-(3-Chloro-phenyl)-2-ethyl-isothiourea; hydrochloride
CID 10632442
N-(3-Chloro-4-fluorophenyl)-5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-amine
CID 389115
methyl 4-(3-chlorophenyl)-N-cyanotetrahydro-1(2H)-pyrazinecarbimidothioate
CID 1482467
N-(3-chlorophenyl)-3,4-dihydro-2H-pyrrol-5-amine;hydrochloride
CID 11834418
N-(3-chlorophenyl)-N'-methylguanidine
CID 19689601

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The IUPAC name of methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate (CID 2725135) is methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate.
What is the SMILES notation for methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The canonical SMILES for methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate is C/N=C(/Nc1cccc(Cl)c1)SC.
What is the InChIKey of methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
The InChIKey is KTCBIOZDBIFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-11-9(13-2)12-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,12).
What are the key properties of methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate?
methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-chlorophenyl)-N'-methylcarbamimidothioate is sourced from PubChem (CID 2725135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).