N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

C19H22ClN3S — CID 19289602

IUPACN-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H22ClN3S/c1-15-4-2-5-16(12-15)14-22-8-10-23(11-9-22)19(24)21-18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChIKeyZBHBNLZCEMEISL-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.16
Rot. Bonds3

About N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide

N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289602) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289602
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC NameN-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
SMILESCc1cccc(CN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)c1
InChIInChI=1S/C19H22ClN3S/c1-15-4-2-5-16(12-15)14-22-8-10-23(11-9-22)19(24)21-18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,21,24)
InChIKeyZBHBNLZCEMEISL-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'}

Analyze N-(3-chlorophenyl)-4-[(3-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

Related Compounds

N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[(3-methylphenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289620
N-(3-acetamidophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106879
4-[(3-methoxyphenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289427
N-(3-chloro-4-methylphenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106860
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
4-[(3-methoxyphenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 19289429
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19293329
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289633
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide (CID 19289602) is N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is Cc1cccc(CN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)c1.
What is the InChIKey of N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is ZBHBNLZCEMEISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-15-4-2-5-16(12-15)14-22-8-10-23(11-9-22)19(24)21-18-7-3-6-17(20)13-18/h2-7,12-13H,8-11,14H2,1H3,(H,21,24).
What are the key properties of N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide?
N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]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 N-(3-chlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).