4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide

C16H24ClN3S — CID 65247125

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CCN(c2cccc(Cl)c2)CC1)C(N)=S
InChIInChI=1S/C16H24ClN3S/c1-16(2,15(18)21)6-7-19-8-10-20(11-9-19)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H2,18,21)
InChIKeyITYCMVQFAOQVEL-UHFFFAOYSA-N
MW325.91 g/mol
LogP3.16
Rot. Bonds5

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide

4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide (PubChem CID 65247125) has the molecular formula C16H24ClN3S and a molecular weight of 325.91 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
PubChem CID65247125
Molecular FormulaC16H24ClN3S
Molecular Weight325.91 g/mol
Exact Mass325.14
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide
SMILESCC(C)(CCN1CCN(c2cccc(Cl)c2)CC1)C(N)=S
InChIInChI=1S/C16H24ClN3S/c1-16(2,15(18)21)6-7-19-8-10-20(11-9-19)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H2,18,21)
InChIKeyITYCMVQFAOQVEL-UHFFFAOYSA-N
XLogP3.16
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.91
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-ol
CID 62270193
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-amine
CID 79810940
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyclopropylpropan-2-amine
CID 60866133
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-(3-chlorophenyl)piperazin-1-yl]acetohydrazide
CID 12578869
methyl 5-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpentanoate
CID 15515475
N-(2-tert-butylphenyl)-3-[4-(3-chlorophenyl)piperazin-1-yl]propanamide
CID 109029785
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 9161461

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide (CID 65247125) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide is CC(C)(CCN1CCN(c2cccc(Cl)c2)CC1)C(N)=S.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide?
The InChIKey is ITYCMVQFAOQVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3S/c1-16(2,15(18)21)6-7-19-8-10-20(11-9-19)14-5-3-4-13(17)12-14/h3-5,12H,6-11H2,1-2H3,(H2,18,21).
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide?
4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide has a molecular weight of 325.91 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65247125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).