4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide

C17H18Cl2N4S — CID 53257190

IUPAC4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C17H18Cl2N4S/c1-12-4-5-20-16(10-12)21-17(24)23-8-6-22(7-9-23)15-3-2-13(18)11-14(15)19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)
InChIKeyDQKRSQKWOWWRJR-UHFFFAOYSA-N
MW381.33 g/mol
LogP4.22
Rot. Bonds2

About 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide

4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257190) has the molecular formula C17H18Cl2N4S and a molecular weight of 381.33 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257190
Molecular FormulaC17H18Cl2N4S
Molecular Weight381.33 g/mol
Exact Mass380.06
IUPAC Name4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1
InChIInChI=1S/C17H18Cl2N4S/c1-12-4-5-20-16(10-12)21-17(24)23-8-6-22(7-9-23)15-3-2-13(18)11-14(15)19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24)
InChIKeyDQKRSQKWOWWRJR-UHFFFAOYSA-N
XLogP4.22
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257190) is 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1ccnc(NC(=S)N2CCN(c3ccc(Cl)cc3Cl)CC2)c1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is DQKRSQKWOWWRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4S/c1-12-4-5-20-16(10-12)21-17(24)23-8-6-22(7-9-23)15-3-2-13(18)11-14(15)19/h2-5,10-11H,6-9H2,1H3,(H,20,21,24).
What are the key properties of 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 381.33 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-(4-methyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).