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

C18H19Cl3N4S — CID 53257198

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3Cl)CC2)c1
InChIInChI=1S/C18H19Cl3N4S/c1-11-9-12(2)22-15(10-11)23-18(26)25-7-5-24(6-8-25)14-4-3-13(19)16(20)17(14)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,26)
InChIKeyWKFUYRNUGCILSS-UHFFFAOYSA-N
MW429.80 g/mol
LogP5.18
Rot. Bonds2

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

N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide (PubChem CID 53257198) has the molecular formula C18H19Cl3N4S and a molecular weight of 429.80 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide
PubChem CID53257198
Molecular FormulaC18H19Cl3N4S
Molecular Weight429.80 g/mol
Exact Mass428.04
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3Cl)CC2)c1
InChIInChI=1S/C18H19Cl3N4S/c1-11-9-12(2)22-15(10-11)23-18(26)25-7-5-24(6-8-25)14-4-3-13(19)16(20)17(14)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,26)
InChIKeyWKFUYRNUGCILSS-UHFFFAOYSA-N
XLogP5.18
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.80
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide (CID 53257198) is N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(Cl)c(Cl)c3Cl)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is WKFUYRNUGCILSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl3N4S/c1-11-9-12(2)22-15(10-11)23-18(26)25-7-5-24(6-8-25)14-4-3-13(19)16(20)17(14)21/h3-4,9-10H,5-8H2,1-2H3,(H,22,23,26).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 429.80 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-(2,3,4-trichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).