4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide

C18H21N3S — CID 764351

IUPAC4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3S/c1-15-7-9-17(10-8-15)20-11-13-21(14-12-20)18(22)19-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,22)
InChIKeyUKQWHQCLFVMXSX-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.51
Rot. Bonds2

About 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide

4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 764351) has the molecular formula C18H21N3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID764351
Molecular FormulaC18H21N3S
Molecular Weight311.45 g/mol
Exact Mass311.15
IUPAC Name4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3S/c1-15-7-9-17(10-8-15)20-11-13-21(14-12-20)18(22)19-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,22)
InChIKeyUKQWHQCLFVMXSX-UHFFFAOYSA-N
XLogP3.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide (CID 764351) is 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is UKQWHQCLFVMXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3S/c1-15-7-9-17(10-8-15)20-11-13-21(14-12-20)18(22)19-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,19,22).
What are the key properties of 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide?
4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 311.45 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 764351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).