N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide

C19H23N3OS — CID 754097

IUPACN-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-7-17(8-10-18)21-11-13-22(14-12-21)19(24)20-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,24)
InChIKeyOUXRRYUIRHEXBI-UHFFFAOYSA-N
MW341.48 g/mol
LogP2.89
Rot. Bonds4

About N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide

N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 754097) has the molecular formula C19H23N3OS and a molecular weight of 341.48 g/mol. Its IUPAC name is N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID754097
Molecular FormulaC19H23N3OS
Molecular Weight341.48 g/mol
Exact Mass341.16
IUPAC NameN-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H23N3OS/c1-23-18-9-7-17(8-10-18)21-11-13-22(14-12-21)19(24)20-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,24)
InChIKeyOUXRRYUIRHEXBI-UHFFFAOYSA-N
XLogP2.89
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-benzyl-4-(4-methoxyphenyl)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-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 754097) is N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is OUXRRYUIRHEXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3OS/c1-23-18-9-7-17(8-10-18)21-11-13-22(14-12-21)19(24)20-15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,20,24).
What are the key properties of N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide?
N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 341.48 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 754097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).