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

C12H11ClN2O2S — CID 134113901

IUPACN-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)c(NC(=S)N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11ClN2O2S/c1-7-2-3-8(13)9(6-7)14-12(18)15-10(16)4-5-11(15)17/h2-3,6H,4-5H2,1H3,(H,14,18)
InChIKeyDNNQMXMMWPBZNN-UHFFFAOYSA-N
MW282.75 g/mol
LogP2.49
Rot. Bonds1

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

N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (PubChem CID 134113901) has the molecular formula C12H11ClN2O2S and a molecular weight of 282.75 g/mol. Its IUPAC name is N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
PubChem CID134113901
Molecular FormulaC12H11ClN2O2S
Molecular Weight282.75 g/mol
Exact Mass282.02
IUPAC NameN-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide
SMILESCc1ccc(Cl)c(NC(=S)N2C(=O)CCC2=O)c1
InChIInChI=1S/C12H11ClN2O2S/c1-7-2-3-8(13)9(6-7)14-12(18)15-10(16)4-5-11(15)17/h2-3,6H,4-5H2,1H3,(H,14,18)
InChIKeyDNNQMXMMWPBZNN-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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide (CID 134113901) is N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is Cc1ccc(Cl)c(NC(=S)N2C(=O)CCC2=O)c1.
What is the InChIKey of N-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
The InChIKey is DNNQMXMMWPBZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2S/c1-7-2-3-8(13)9(6-7)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-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide?
N-(2-chloro-5-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-(2-chloro-5-methylphenyl)-2,5-dioxopyrrolidine-1-carbothioamide is sourced from PubChem (CID 134113901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).