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

C14H18ClN3O2S2 — CID 8745836

IUPAC4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C14H18ClN3O2S2/c15-11-2-1-3-13(10-11)22(19,20)18-8-6-17(7-9-18)14(21)16-12-4-5-12/h1-3,10,12H,4-9H2,(H,16,21)
InChIKeyHCRQFBZITNEQAI-UHFFFAOYSA-N
MW359.90 g/mol
LogP1.68
Rot. Bonds3

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

4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide (PubChem CID 8745836) has the molecular formula C14H18ClN3O2S2 and a molecular weight of 359.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide
PubChem CID8745836
Molecular FormulaC14H18ClN3O2S2
Molecular Weight359.90 g/mol
Exact Mass359.05
IUPAC Name4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide
SMILESO=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CC2)CC1
InChIInChI=1S/C14H18ClN3O2S2/c15-11-2-1-3-13(10-11)22(19,20)18-8-6-17(7-9-18)14(21)16-12-4-5-12/h1-3,10,12H,4-9H2,(H,16,21)
InChIKeyHCRQFBZITNEQAI-UHFFFAOYSA-N
XLogP1.68
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 51.68
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-cyclohexylpiperazine-1-carbothioamide
CID 8745764
N-cyclopropyl-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine-1-carbothioamide
CID 8813036
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
CID 8512767
1-(3-chlorophenyl)sulfonyl-N-cycloheptylpiperidine-3-carboxamide
CID 69262233
[5-chloro-2-[[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]amino]phenyl]methanol
CID 71068252
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-(cyclohexylcarbamoyl)propanamide
CID 55354584
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
1-(3-chlorophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959058
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(1-methylsulfonylpiperidin-3-yl)methanone
CID 55555673
(3R)-3-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9086298
1-(3-chlorophenyl)sulfonyl-4-cyclopentylpiperazine;hydrochloride
CID 163331803

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide (CID 8745836) is 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide is O=S(=O)(c1cccc(Cl)c1)N1CCN(C(=S)NC2CC2)CC1.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide?
The InChIKey is HCRQFBZITNEQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S2/c15-11-2-1-3-13(10-11)22(19,20)18-8-6-17(7-9-18)14(21)16-12-4-5-12/h1-3,10,12H,4-9H2,(H,16,21).
What are the key properties of 4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide?
4-(3-chlorophenyl)sulfonyl-N-cyclopropylpiperazine-1-carbothioamide has a molecular weight of 359.90 g/mol, XLogP of 1.68, 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-cyclopropylpiperazine-1-carbothioamide is sourced from PubChem (CID 8745836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).