4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide

C19H22ClN3S — CID 19654606

IUPAC4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)21-19(24)23-12-10-22(11-13-23)18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24)
InChIKeyLFXXMEPVAZLWNR-UHFFFAOYSA-N
MW359.93 g/mol
LogP4.10
Rot. Bonds3

About 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide (PubChem CID 19654606) has the molecular formula C19H22ClN3S and a molecular weight of 359.93 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
PubChem CID19654606
Molecular FormulaC19H22ClN3S
Molecular Weight359.93 g/mol
Exact Mass359.12
IUPAC Name4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCC(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1
InChIInChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)21-19(24)23-12-10-22(11-13-23)18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24)
InChIKeyLFXXMEPVAZLWNR-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chlorophenyl)-N-[(1S)-1-pyridin-4-ylethyl]piperazine-1-carboxamide
CID 33433718
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
N-[(1S)-1-(1-adamantyl)ethyl]-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 7319831
N-[(1S)-1-phenylethyl]piperidine-1-carbothioamide
CID 40554094
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
4-[(2,6-dichlorophenyl)methyl]-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 17374587
N-benzhydryl-4-phenylpiperazine-1-carbothioamide
CID 3837595
4-(3-chlorophenyl)-N-[(1S)-1-(3,4-difluorophenyl)ethyl]piperazine-1-carboxamide
CID 25336780
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide (CID 19654606) is 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide is CC(NC(=S)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is LFXXMEPVAZLWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3S/c1-15(16-6-3-2-4-7-16)21-19(24)23-12-10-22(11-13-23)18-9-5-8-17(20)14-18/h2-9,14-15H,10-13H2,1H3,(H,21,24).
What are the key properties of 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 359.93 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).