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

C20H24ClN3S — CID 17171473

IUPACN-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(N2CCN(C(=S)Nc3cccc(C)c3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3S/c1-14-7-8-15(2)18(13-14)23-9-11-24(12-10-23)20(25)22-17-6-4-5-16(3)19(17)21/h4-8,13H,9-12H2,1-3H3,(H,22,25)
InChIKeyIRJHZBFKKVQDDM-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.78
Rot. Bonds2

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

N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide (PubChem CID 17171473) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
PubChem CID17171473
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC NameN-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(C)c(N2CCN(C(=S)Nc3cccc(C)c3Cl)CC2)c1
InChIInChI=1S/C20H24ClN3S/c1-14-7-8-15(2)18(13-14)23-9-11-24(12-10-23)20(25)22-17-6-4-5-16(3)19(17)21/h4-8,13H,9-12H2,1-3H3,(H,22,25)
InChIKeyIRJHZBFKKVQDDM-UHFFFAOYSA-N
XLogP4.78
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.78
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-(2,3-dimethoxyphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171497
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
4-(2,5-dimethylphenyl)-N-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 17171499
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
N-(2-chloro-4-methylphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 3267098
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2-chloro-4-methylphenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3589164
4-(2,3-dimethylphenyl)-N-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 19655090
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide (CID 17171473) is N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide is Cc1ccc(C)c(N2CCN(C(=S)Nc3cccc(C)c3Cl)CC2)c1.
What is the InChIKey of N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
The InChIKey is IRJHZBFKKVQDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-14-7-8-15(2)18(13-14)23-9-11-24(12-10-23)20(25)22-17-6-4-5-16(3)19(17)21/h4-8,13H,9-12H2,1-3H3,(H,22,25).
What are the key properties of N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide?
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide has a molecular weight of 373.95 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17171473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).