N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide

C12H11ClN2O2S — CID 134113920

IUPACN-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1C(=O)CCC1=O
InChIInChI=1S/C12H11ClN2O2S/c1-7-6-8(13)2-3-9(7)14-12(18)15-10(16)4-5-11(15)17/h2-3,6H,4-5H2,1H3,(H,14,18)
InChIKeySBVFMWFSHJWKCQ-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.49
Rot. Bonds1

About N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide

N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (PubChem CID 134113920) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
PubChem CID134113920
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC NameN-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCc1cc(Cl)ccc1NC(=S)N1C(=O)CCC1=O
InChIInChI=1S/C12H11ClN2O2S/c1-7-6-8(13)2-3-9(7)14-12(18)15-10(16)4-5-11(15)17/h2-3,6H,4-5H2,1H3,(H,14,18)
InChIKeySBVFMWFSHJWKCQ-UHFFFAOYSA-N
XLogP2.49
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide 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-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
CID 134113903
N-(4-chloro-2-methylphenyl)-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 110687350
N-(4-chloro-2-methylphenyl)-4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioamide
CID 4743681
N-(4-chloro-2-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 86930614
methyl N-(4-chloro-2-methylphenyl)carbamate
CID 3262623
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
N-(4-chloro-2-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3567207
3-(4-chloro-2-methylphenyl)-1,1-dimethylurea
CID 551912
N-(4-chloro-2-methylphenyl)-N'-(2,3,4-trifluorophenyl)oxamide
CID 108524160
N-[1-[(4-chloro-2-methylphenyl)carbamothioyl]pyrrolidin-3-yl]-2,2,2-trifluoroacetamide
CID 3282424
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
N-(4-chloro-2-methylphenyl)-2,4,5-trimethylbenzamide
CID 100708233

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The IUPAC name of N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (CID 134113920) is N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The canonical SMILES for N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is Cc1cc(Cl)ccc1NC(=S)N1C(=O)CCC1=O.
What is the InChIKey of N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The InChIKey is SBVFMWFSHJWKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-6-8(13)2-3-9(7)14-12(18)15-10(16)4-5-11(15)17/h2-3,6H,4-5H2,1H3,(H,14,18).
What are the key properties of N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide has a molecular weight of 282.75 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is sourced from PubChem (CID 134113920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).