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

C20H25N3OS — CID 2954873

IUPACN-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-22-11-13-23(14-12-22)20(25)21-18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyUQUCIJZGHVGJTP-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.52
Rot. Bonds4

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

N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 2954873) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID2954873
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC NameN-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(C)cc3)CC2)cc1
InChIInChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-22-11-13-23(14-12-22)20(25)21-18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25)
InChIKeyUQUCIJZGHVGJTP-UHFFFAOYSA-N
XLogP3.52
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]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 N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide (CID 2954873) is N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccc(C)cc3)CC2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is UQUCIJZGHVGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-3-5-17(6-4-16)15-22-11-13-23(14-12-22)20(25)21-18-7-9-19(24-2)10-8-18/h3-10H,11-15H2,1-2H3,(H,21,25).
What are the key properties of N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 355.51 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 2954873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).