4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide

C15H22ClN3S — CID 19654467

IUPAC4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-12(2)11-17-15(20)19-9-7-18(8-10-19)14-5-3-13(16)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,17,20)
InChIKeyJJPOBAMMXYSRBK-UHFFFAOYSA-N
MW311.88 g/mol
LogP2.99
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 19654467) has the molecular formula C15H22ClN3S and a molecular weight of 311.88 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID19654467
Molecular FormulaC15H22ClN3S
Molecular Weight311.88 g/mol
Exact Mass311.12
IUPAC Name4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H22ClN3S/c1-12(2)11-17-15(20)19-9-7-18(8-10-19)14-5-3-13(16)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,17,20)
InChIKeyJJPOBAMMXYSRBK-UHFFFAOYSA-N
XLogP2.99
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.88
LogP ≤ 52.99
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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 3223722
4-(4-chlorophenyl)-N-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19654475
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
4-(4-chlorophenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 19654469
4-(2-methoxyphenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19655220
1-[4-(4-chlorophenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 90253989
N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119871496
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424
4-(4-ethylphenyl)-N-(2-methylpropyl)piperazine-1-carboxamide
CID 113104075
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107022223
3-[4-(4-chlorophenyl)piperazin-1-yl]butanethioamide
CID 54945091

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 19654467) is 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide is CC(C)CNC(=S)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is JJPOBAMMXYSRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3S/c1-12(2)11-17-15(20)19-9-7-18(8-10-19)14-5-3-13(16)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,17,20).
What are the key properties of 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 311.88 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19654467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).