4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C18H20ClFN4S — CID 53257169

IUPAC4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H20ClFN4S/c1-12-9-13(2)21-17(10-12)22-18(25)24-7-5-23(6-8-24)14-3-4-16(20)15(19)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyDWSRHPLJCIPNKB-UHFFFAOYSA-N
MW378.90 g/mol
LogP4.01
Rot. Bonds2

About 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257169) has the molecular formula C18H20ClFN4S and a molecular weight of 378.90 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257169
Molecular FormulaC18H20ClFN4S
Molecular Weight378.90 g/mol
Exact Mass378.11
IUPAC Name4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1
InChIInChI=1S/C18H20ClFN4S/c1-12-9-13(2)21-17(10-12)22-18(25)24-7-5-23(6-8-24)14-3-4-16(20)15(19)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25)
InChIKeyDWSRHPLJCIPNKB-UHFFFAOYSA-N
XLogP4.01
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-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 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257169) is 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(F)c(Cl)c3)CC2)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is DWSRHPLJCIPNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4S/c1-12-9-13(2)21-17(10-12)22-18(25)24-7-5-23(6-8-24)14-3-4-16(20)15(19)11-14/h3-4,9-11H,5-8H2,1-2H3,(H,21,22,25).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 378.90 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).