N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide

C11H12ClN3OS — CID 4967371

IUPACN-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
SMILESO=C1CN(C(=S)Nc2ccccc2Cl)CCN1
InChIInChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)14-11(17)15-6-5-13-10(16)7-15/h1-4H,5-7H2,(H,13,16)(H,14,17)
InChIKeyZZZMZKNXBCZATI-UHFFFAOYSA-N
MW269.76 g/mol
LogP1.47
Rot. Bonds1

About N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide

N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide (PubChem CID 4967371) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
PubChem CID4967371
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC NameN-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide
SMILESO=C1CN(C(=S)Nc2ccccc2Cl)CCN1
InChIInChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)14-11(17)15-6-5-13-10(16)7-15/h1-4H,5-7H2,(H,13,16)(H,14,17)
InChIKeyZZZMZKNXBCZATI-UHFFFAOYSA-N
XLogP1.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chlorophenyl)-3-oxopiperazine-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-(2-chlorophenyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carbothioamide
CID 3745737
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
3-oxo-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 60765025
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
4-[bis(4-fluorophenyl)methyl]-N-(2-chlorophenyl)piperazine-1-carbothioamide
CID 17312784
N-(2-chlorophenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066117
4-[(2-chlorophenyl)carbamothioyl]morpholine-2-carboxamide
CID 49315389
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-4-fluorobenzamide
CID 3218714
N-(2-chlorophenyl)-4-[cyclohexyl(methyl)amino]piperidine-1-carbothioamide
CID 5216672
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]-2-methylbenzamide
CID 43814168
N-[1-[(2-chlorophenyl)carbamothioyl]piperidin-4-yl]adamantane-1-carboxamide
CID 3218721

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide (CID 4967371) is N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide is O=C1CN(C(=S)Nc2ccccc2Cl)CCN1.
What is the InChIKey of N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide?
The InChIKey is ZZZMZKNXBCZATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-8-3-1-2-4-9(8)14-11(17)15-6-5-13-10(16)7-15/h1-4H,5-7H2,(H,13,16)(H,14,17).
What are the key properties of N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide?
N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide has a molecular weight of 269.76 g/mol, XLogP of 1.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-oxopiperazine-1-carbothioamide is sourced from PubChem (CID 4967371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).