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

C20H24ClN3S — CID 17269939

IUPACN-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cc(Cl)ccc3C)CC2C)cc1
InChIInChI=1S/C20H24ClN3S/c1-14-4-8-18(9-5-14)24-11-10-23(13-16(24)3)20(25)22-19-12-17(21)7-6-15(19)2/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyNEQWAILWICVKDT-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.86
Rot. Bonds2

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

N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 17269939) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID17269939
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC NameN-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(N2CCN(C(=S)Nc3cc(Cl)ccc3C)CC2C)cc1
InChIInChI=1S/C20H24ClN3S/c1-14-4-8-18(9-5-14)24-11-10-23(13-16(24)3)20(25)22-19-12-17(21)7-6-15(19)2/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,25)
InChIKeyNEQWAILWICVKDT-UHFFFAOYSA-N
XLogP4.86
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 ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dichlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 19655308
3-methyl-4-(4-methylphenyl)-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 19655324
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2955625
(3S)-N-(3,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 2207452
(3R)-3-methyl-4-(4-methylphenyl)-N-[(4-methylphenyl)methyl]piperazine-1-carbothioamide
CID 2209070
N-(5-chloro-2-methylphenyl)pyrrolidine-1-carbothioamide
CID 19653628
N-(4-ethylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17299128
N-(5-chloro-2-methylphenyl)piperidine-1-carbothioamide
CID 19653661
N-(5-chloro-2-methylphenyl)-3-phenylpyrrolidine-1-carbothioamide
CID 5066125
(3R)-3-methyl-4-(4-methylphenyl)-N-prop-2-enylpiperazine-1-carbothioamide
CID 51390056
N-(5-chloro-2-methylphenyl)-2-methylpiperidine-1-carbothioamide
CID 19653949

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide (CID 17269939) is N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(N2CCN(C(=S)Nc3cc(Cl)ccc3C)CC2C)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is NEQWAILWICVKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-14-4-8-18(9-5-14)24-11-10-23(13-16(24)3)20(25)22-19-12-17(21)7-6-15(19)2/h4-9,12,16H,10-11,13H2,1-3H3,(H,22,25).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide?
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 373.95 g/mol, XLogP of 4.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17269939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).