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

C22H28ClN3S — CID 4650727

IUPACN-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C22H28ClN3S/c1-3-4-5-18-7-10-20(11-8-18)24-22(27)26-14-12-25(13-15-26)21-16-19(23)9-6-17(21)2/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,27)
InChIKeyJXZVOBZTJXCAJS-UHFFFAOYSA-N
MW402.01 g/mol
LogP5.51
Rot. Bonds5

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

N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide (PubChem CID 4650727) has the molecular formula C22H28ClN3S and a molecular weight of 402.01 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
PubChem CID4650727
Molecular FormulaC22H28ClN3S
Molecular Weight402.01 g/mol
Exact Mass401.17
IUPAC NameN-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
SMILESCCCCc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1
InChIInChI=1S/C22H28ClN3S/c1-3-4-5-18-7-10-20(11-8-18)24-22(27)26-14-12-25(13-15-26)21-16-19(23)9-6-17(21)2/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,27)
InChIKeyJXZVOBZTJXCAJS-UHFFFAOYSA-N
XLogP5.51
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.01
LogP ≤ 55.51
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

methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 8660266
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-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]piperazine-1-carbothioamide
CID 46247979
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495
4-[(4-butylphenyl)carbamothioyl]-N-phenylpiperazine-1-carboxamide
CID 9240911
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide (CID 4650727) is N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide is CCCCc1ccc(NC(=S)N2CCN(c3cc(Cl)ccc3C)CC2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is JXZVOBZTJXCAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3S/c1-3-4-5-18-7-10-20(11-8-18)24-22(27)26-14-12-25(13-15-26)21-16-19(23)9-6-17(21)2/h6-11,16H,3-5,12-15H2,1-2H3,(H,24,27).
What are the key properties of N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide?
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 402.01 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4650727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).