N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide

C21H27N3OS — CID 3372848

IUPACN-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-20-9-7-19(8-10-20)17-22-21(26)24-15-13-23(14-16-24)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,22,26)
InChIKeyRBXDGDUUBOWEOJ-UHFFFAOYSA-N
MW369.53 g/mol
LogP2.93
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide

N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 3372848) has the molecular formula C21H27N3OS and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID3372848
Molecular FormulaC21H27N3OS
Molecular Weight369.53 g/mol
Exact Mass369.19
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide
SMILESCOc1ccc(CNC(=S)N2CCN(CCc3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3OS/c1-25-20-9-7-19(8-10-20)17-22-21(26)24-15-13-23(14-16-24)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,22,26)
InChIKeyRBXDGDUUBOWEOJ-UHFFFAOYSA-N
XLogP2.93
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)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

Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 35961140
N-[(4-methoxyphenyl)methyl]piperidine-1-carbothioamide
CID 4683668
4-(2-phenylethyl)-N-propylpiperazine-1-carbothioamide
CID 2225307
4-[2-(4-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108177
N-(furan-2-ylmethyl)-4-(2-phenylethyl)piperazine-1-carbothioamide
CID 1245943
4-[(4-cyanophenyl)methyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8725841
4-[2-(3-chlorophenyl)ethyl]-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108183
N-tert-butyl-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-yl]acetamide
CID 9213736
N-[(4-methoxyphenyl)methyl]-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3676377
N-[(3,4-dimethoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carboxamide
CID 38198135
4-(2-aminoethyl)-N-[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 108868167
methyl 4-(2-phenylethyl)piperazine-1-carboxylate
CID 1246166

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide (CID 3372848) is N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide is COc1ccc(CNC(=S)N2CCN(CCc3ccccc3)CC2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is RBXDGDUUBOWEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS/c1-25-20-9-7-19(8-10-20)17-22-21(26)24-15-13-23(14-16-24)12-11-18-5-3-2-4-6-18/h2-10H,11-17H2,1H3,(H,22,26).
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide?
N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 369.53 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3372848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).