4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

C19H22ClN3S — CID 19289652

IUPAC4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-15-2-8-18(9-3-15)21-19(24)23-12-10-22(11-13-23)14-16-4-6-17(20)7-5-16/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyLYCHIZUNZNAMFQ-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.16
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 19289652) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID19289652
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H22ClN3S/c1-15-2-8-18(9-3-15)21-19(24)23-12-10-22(11-13-23)14-16-4-6-17(20)7-5-16/h2-9H,10-14H2,1H3,(H,21,24)
InChIKeyLYCHIZUNZNAMFQ-UHFFFAOYSA-N
XLogP4.16
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 9098035
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289602
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
CID 9214905
4-benzyl-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574258
4-[(3,4-dichlorophenyl)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574596
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-[2-(4-chlorophenyl)ethyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 113109898
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (CID 19289652) is 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is LYCHIZUNZNAMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-15-2-8-18(9-3-15)21-19(24)23-12-10-22(11-13-23)14-16-4-6-17(20)7-5-16/h2-9H,10-14H2,1H3,(H,21,24).
What are the key properties of 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 359.93 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19289652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).