4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide

C13H18ClN3O2S2 — CID 2954385

IUPAC4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-2-15-13(20)16-7-9-17(10-8-16)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,20)
InChIKeyVIZLXFXVJYMBME-UHFFFAOYSA-N
MW347.89 g/mol
LogP1.54
Rot. Bonds3

About 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide

4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide (PubChem CID 2954385) has the molecular formula C13H18ClN3O2S2 and a molecular weight of 347.89 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
PubChem CID2954385
Molecular FormulaC13H18ClN3O2S2
Molecular Weight347.89 g/mol
Exact Mass347.05
IUPAC Name4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H18ClN3O2S2/c1-2-15-13(20)16-7-9-17(10-8-16)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,20)
InChIKeyVIZLXFXVJYMBME-UHFFFAOYSA-N
XLogP1.54
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.89
LogP ≤ 51.54
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

1-(4-Chlorobenzenesulfonyl)piperazine
CID 801806
1-(4-Chlorophenyl)sulfonyl-4-methylpiperazine
CID 754318
4-chloro-N-(cyclohexylcarbamothioyl)benzenesulfonamide
CID 977699
Benzenesulfonamide, p-chloro-N-(2-diethylaminoethyl)-
CID 208542
4-chloro-N-[1,1-dimethyl-2-(1-piperazinyl)ethyl]benzenesulfonamide
CID 768502
4-chloro-N-[1,1-dimethyl-2-(1-piperidinyl)ethyl]benzenesulfonamide
CID 786532
1-(4-Chlorophenyl)sulfonyl-3-ethylthiourea
CID 914064
4-chloro-N-[2-(dimethylamino)ethyl]benzenesulfonamide
CID 965272
4-chloro-N-(2-methyl-2-piperidin-1-ylpropyl)benzenesulfonamide
CID 2325556
4-chloro-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]benzenesulfonamide
CID 2998597
4-chloro-N-[2-(diethylamino)ethyl]benzenesulfonamide;hydrochloride
CID 6602887
4-chloro-N-[2-[di(propan-2-yl)amino]ethyl]benzenesulfonamide;hydrochloride
CID 11948725

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide (CID 2954385) is 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The InChIKey is VIZLXFXVJYMBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S2/c1-2-15-13(20)16-7-9-17(10-8-16)21(18,19)12-5-3-11(14)4-6-12/h3-6H,2,7-10H2,1H3,(H,15,20).
What are the key properties of 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide has a molecular weight of 347.89 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 2954385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).