4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide

C19H21Cl2N3S — CID 17262773

IUPAC4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21Cl2N3S/c1-14-2-5-17(21)12-18(14)23-8-10-24(11-9-23)19(25)22-13-15-3-6-16(20)7-4-15/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyOOGGOUCFZDFKQC-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.50
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 17262773) has the molecular formula C19H21Cl2N3S and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID17262773
Molecular FormulaC19H21Cl2N3S
Molecular Weight394.37 g/mol
Exact Mass393.08
IUPAC Name4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21Cl2N3S/c1-14-2-5-17(21)12-18(14)23-8-10-24(11-9-23)19(25)22-13-15-3-6-16(20)7-4-15/h2-7,12H,8-11,13H2,1H3,(H,22,25)
InChIKeyOOGGOUCFZDFKQC-UHFFFAOYSA-N
XLogP4.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.50
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

2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 8660266
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
4-(5-chloro-2-methylphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19655033
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
1-[2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl]-3-[(4-fluorophenyl)methyl]urea
CID 26052963
N-[(4-chlorophenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 969906
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide (CID 17262773) is 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide is Cc1ccc(Cl)cc1N1CCN(C(=S)NCc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is OOGGOUCFZDFKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3S/c1-14-2-5-17(21)12-18(14)23-8-10-24(11-9-23)19(25)22-13-15-3-6-16(20)7-4-15/h2-7,12H,8-11,13H2,1H3,(H,22,25).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 394.37 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 17262773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).