3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea

C13H17ClN2O2S2 — CID 9053108

IUPAC3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCc1c(Cl)cccc1NC(=S)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O2S2/c1-9-11(14)4-3-5-12(9)15-13(19)16(2)10-6-7-20(17,18)8-10/h3-5,10H,6-8H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyJATJRLPDFUAOJH-JTQLQIEISA-N
MW332.88 g/mol
LogP2.46
Rot. Bonds2

About 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea

3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea (PubChem CID 9053108) has the molecular formula C13H17ClN2O2S2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea.

Molecular Properties

Compound Name3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
PubChem CID9053108
Molecular FormulaC13H17ClN2O2S2
Molecular Weight332.88 g/mol
Exact Mass332.04
IUPAC Name3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea
SMILESCc1c(Cl)cccc1NC(=S)N(C)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H17ClN2O2S2/c1-9-11(14)4-3-5-12(9)15-13(19)16(2)10-6-7-20(17,18)8-10/h3-5,10H,6-8H2,1-2H3,(H,15,19)/t10-/m0/s1
InChIKeyJATJRLPDFUAOJH-JTQLQIEISA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea 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

1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-methylcyclopropane-1,1-dicarboxamide
CID 108978073
3-(3-chloro-2-methylphenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(thiophen-2-ylmethyl)thiourea
CID 9232059
3-(2-chloro-5-nitrophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 7504102
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-2-enamide
CID 108823713
3-(3-bromophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylthiourea
CID 9234091
N-(3-chloro-2-methylphenyl)-4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-4-ium-1-carbothioamide
CID 9284197
N-(3-chloro-2-methylphenyl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-4-carboxamide
CID 109173489
2-(3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109309388
1-N-(3-chloro-2-methylphenyl)-1-N'-(1,1-dioxothiolan-3-yl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108978611
N-(2,6-dichlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108527105
1-(dimethylamino)-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(2-methylphenyl)thiourea
CID 8600062

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The IUPAC name of 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea (CID 9053108) is 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea.
What is the SMILES notation for 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The canonical SMILES for 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea is Cc1c(Cl)cccc1NC(=S)N(C)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
The InChIKey is JATJRLPDFUAOJH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClN2O2S2/c1-9-11(14)4-3-5-12(9)15-13(19)16(2)10-6-7-20(17,18)8-10/h3-5,10H,6-8H2,1-2H3,(H,15,19)/t10-/m0/s1.
What are the key properties of 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea?
3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea has a molecular weight of 332.88 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylthiourea is sourced from PubChem (CID 9053108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).