4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide

C13H18ClN3S — CID 134096599

IUPAC4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3S/c1-10-3-4-11(9-12(10)14)16-5-7-17(8-6-16)13(18)15-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)
InChIKeyKRPNMBZUSDKRBL-UHFFFAOYSA-N
MW283.83 g/mol
LogP2.27
Rot. Bonds1

About 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide

4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide (PubChem CID 134096599) has the molecular formula C13H18ClN3S and a molecular weight of 283.83 g/mol. Its IUPAC name is 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
PubChem CID134096599
Molecular FormulaC13H18ClN3S
Molecular Weight283.83 g/mol
Exact Mass283.09
IUPAC Name4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide
SMILESCNC(=S)N1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C13H18ClN3S/c1-10-3-4-11(9-12(10)14)16-5-7-17(8-6-16)13(18)15-2/h3-4,9H,5-8H2,1-2H3,(H,15,18)
InChIKeyKRPNMBZUSDKRBL-UHFFFAOYSA-N
XLogP2.27
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.83
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-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

4-(3,4-dichlorophenyl)-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 2170839
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
4-(3-chloro-4-methylphenyl)-N-(2,6-dimethylphenyl)piperazine-1-carboxamide
CID 113111875
4-(3,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 53257140
4-(3-chloro-4-methylphenyl)-N-cyclopentylpiperazine-1-carboxamide
CID 113104516
sodium 4-(3,4-dichlorophenyl)piperazine-1-carbodithioic acid
CID 54608754
4-(3,4-dichlorophenyl)-N-(3,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 19654680
1-N,4-N-dimethylpiperazine-1,4-dicarbothioamide
CID 2731758
4-(3-chloro-4-methylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113113244
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide?
The IUPAC name of 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide (CID 134096599) is 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide is CNC(=S)N1CCN(c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide?
The InChIKey is KRPNMBZUSDKRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3S/c1-10-3-4-11(9-12(10)14)16-5-7-17(8-6-16)13(18)15-2/h3-4,9H,5-8H2,1-2H3,(H,15,18).
What are the key properties of 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide?
4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide has a molecular weight of 283.83 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylphenyl)-N-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 134096599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).