N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide

C12H16ClN3S — CID 881841

IUPACN-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H16ClN3S/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H,14,17)
InChIKeyDNAHPFKQGFXFPW-UHFFFAOYSA-N
MW269.80 g/mol
LogP2.28
Rot. Bonds1

About N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide

N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 881841) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID881841
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide
SMILESCN1CCN(C(=S)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C12H16ClN3S/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H,14,17)
InChIKeyDNAHPFKQGFXFPW-UHFFFAOYSA-N
XLogP2.28
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-chlorophenyl)-4-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

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide (CID 881841) is N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide is CN1CCN(C(=S)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is DNAHPFKQGFXFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-15-5-7-16(8-6-15)12(17)14-11-4-2-3-10(13)9-11/h2-4,9H,5-8H2,1H3,(H,14,17).
What are the key properties of N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 269.80 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 881841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).