4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide

C17H24ClN3O2S2 — CID 8745764

IUPAC4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C17H24ClN3O2S2/c18-14-5-4-8-16(13-14)25(22,23)21-11-9-20(10-12-21)17(24)19-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,19,24)
InChIKeyQJWUILUTPCLNNV-UHFFFAOYSA-N
MW401.99 g/mol
LogP2.85
Rot. Bonds3

About 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide

4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide (PubChem CID 8745764) has the molecular formula C17H24ClN3O2S2 and a molecular weight of 401.99 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide
PubChem CID8745764
Molecular FormulaC17H24ClN3O2S2
Molecular Weight401.99 g/mol
Exact Mass401.10
IUPAC Name4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CCCCC2)CC1
InChIInChI=1S/C17H24ClN3O2S2/c18-14-5-4-8-16(13-14)25(22,23)21-11-9-20(10-12-21)17(24)19-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,19,24)
InChIKeyQJWUILUTPCLNNV-UHFFFAOYSA-N
XLogP2.85
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.99
LogP ≤ 52.85
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

4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide
CID 8745836
1-(3-chlorophenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide
CID 69262233
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
CID 8512767
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 55354584
N-[1-(3-chlorophenyl)sulfonylpiperidin-3-yl]cyclohexanecarboxamide
CID 68875719
N-cyclopropyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbothioamide
CID 8813036
N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8745095
N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803
(3R)-3-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9086298
N-cyclopentyl-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 27534567
1-(3-chlorophenyl)sulfonyl-N-methylpiperidin-3-amine
CID 62536748

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide (CID 8745764) is 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide is O=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CCCCC2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide?
The InChIKey is QJWUILUTPCLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2S2/c18-14-5-4-8-16(13-14)25(22,23)21-11-9-20(10-12-21)17(24)19-15-6-2-1-3-7-15/h4-5,8,13,15H,1-3,6-7,9-12H2,(H,19,24).
What are the key properties of 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide?
4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide has a molecular weight of 401.99 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-N-cyclohexylpiperazine-1-carbothioamide is sourced from PubChem (CID 8745764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).