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

C18H20ClN3S — CID 8627170

IUPAC4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H20ClN3S/c1-14-5-7-16(8-6-14)20-18(23)22-11-9-21(10-12-22)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyVUVAAQNDBXPSMP-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.17
Rot. Bonds2

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

4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8627170) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID8627170
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C18H20ClN3S/c1-14-5-7-16(8-6-14)20-18(23)22-11-9-21(10-12-22)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyVUVAAQNDBXPSMP-UHFFFAOYSA-N
XLogP4.17
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.90
LogP ≤ 54.17
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

N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
4-(3-chlorophenyl)-N-(4-propylphenyl)piperazine-1-carboxamide
CID 112824938
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
4-(3-chlorophenyl)-N-[(E)-2-(4-methylphenyl)ethenyl]piperazine-1-carboxamide
CID 108907438
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]propanamide
CID 112984512

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide (CID 8627170) is 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is VUVAAQNDBXPSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-14-5-7-16(8-6-14)20-18(23)22-11-9-21(10-12-22)17-4-2-3-15(19)13-17/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 345.90 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8627170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).