4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide

C18H18Cl3N3S — CID 19655017

IUPAC4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H18Cl3N3S/c1-12-2-3-13(19)10-17(12)23-6-8-24(9-7-23)18(25)22-14-4-5-15(20)16(21)11-14/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyUGAHMRGPVQAKLP-UHFFFAOYSA-N
MW414.79 g/mol
LogP5.47
Rot. Bonds2

About 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 19655017) has the molecular formula C18H18Cl3N3S and a molecular weight of 414.79 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID19655017
Molecular FormulaC18H18Cl3N3S
Molecular Weight414.79 g/mol
Exact Mass413.03
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
SMILESCc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C18H18Cl3N3S/c1-12-2-3-13(19)10-17(12)23-6-8-24(9-7-23)18(25)22-14-4-5-15(20)16(21)11-14/h2-5,10-11H,6-9H2,1H3,(H,22,25)
InChIKeyUGAHMRGPVQAKLP-UHFFFAOYSA-N
XLogP5.47
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.79
LogP ≤ 55.47
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-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(5-chloro-2-methylphenyl)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
CID 46247979
N-(3,4-dichlorophenyl)-4-methylpiperazin-4-ium-1-carbothioamide
CID 4744709
N-(3,4-dichlorophenyl)-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
CID 17171501
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
1-[(E)-C-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-(4,6-dimethylpyrimidin-2-yl)carbonimidoyl]-3-(3,4-dichlorophenyl)urea
CID 135609992
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

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide (CID 19655017) is 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide is Cc1ccc(Cl)cc1N1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is UGAHMRGPVQAKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N3S/c1-12-2-3-13(19)10-17(12)23-6-8-24(9-7-23)18(25)22-14-4-5-15(20)16(21)11-14/h2-5,10-11H,6-9H2,1H3,(H,22,25).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 414.79 g/mol, XLogP of 5.47, 2 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-(3,4-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).