4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide

C18H20ClN3S — CID 854798

IUPAC4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3S/c1-14-5-2-3-8-17(14)20-18(23)22-11-9-21(10-12-22)16-7-4-6-15(19)13-16/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyLJWMAABKXDMCJU-UHFFFAOYSA-N
MW345.90 g/mol
LogP4.17
Rot. Bonds2

About 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide

4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 854798) has the molecular formula C18H20ClN3S and a molecular weight of 345.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
PubChem CID854798
Molecular FormulaC18H20ClN3S
Molecular Weight345.90 g/mol
Exact Mass345.11
IUPAC Name4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C18H20ClN3S/c1-14-5-2-3-8-17(14)20-18(23)22-11-9-21(10-12-22)16-7-4-6-15(19)13-16/h2-8,13H,9-12H2,1H3,(H,20,23)
InChIKeyLJWMAABKXDMCJU-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

4-(3-chlorophenyl)-N-(2-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 23821709
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
4-(3-chlorophenyl)-N-[5-(diethylsulfamoyl)-2-methylphenyl]piperazine-1-carbothioamide
CID 3907981
4-(3-chlorophenyl)-N-(2,4-difluorophenyl)piperazine-1-carbothioamide
CID 19654594
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 51168008
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
N-(2-chlorophenyl)-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 2992397
methyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3752841

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide (CID 854798) is 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide is Cc1ccccc1NC(=S)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is LJWMAABKXDMCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3S/c1-14-5-2-3-8-17(14)20-18(23)22-11-9-21(10-12-22)16-7-4-6-15(19)13-16/h2-8,13H,9-12H2,1H3,(H,20,23).
What are the key properties of 4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide?
4-(3-chlorophenyl)-N-(2-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-(2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 854798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).