N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C15H22ClN3O2S2 — CID 8696519

IUPACN-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O2S2/c1-2-3-8-17-15(22)18-9-11-19(12-10-18)23(20,21)14-7-5-4-6-13(14)16/h4-7H,2-3,8-12H2,1H3,(H,17,22)
InChIKeyPUKKNOQJECIPMX-UHFFFAOYSA-N
MW375.95 g/mol
LogP2.32
Rot. Bonds5

About N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 8696519) has the molecular formula C15H22ClN3O2S2 and a molecular weight of 375.95 g/mol. Its IUPAC name is N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID8696519
Molecular FormulaC15H22ClN3O2S2
Molecular Weight375.95 g/mol
Exact Mass375.08
IUPAC NameN-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O2S2/c1-2-3-8-17-15(22)18-9-11-19(12-10-18)23(20,21)14-7-5-4-6-13(14)16/h4-7H,2-3,8-12H2,1H3,(H,17,22)
InChIKeyPUKKNOQJECIPMX-UHFFFAOYSA-N
XLogP2.32
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.95
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carbothioamide
CID 8789075
4-(2-chlorophenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110812061
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
4-(4-acetylphenyl)sulfonyl-N-butylpiperazine-1-carbothioamide
CID 8677210
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
4-(2,5-dimethylphenyl)sulfonyl-N-propylpiperazine-1-carbothioamide
CID 8744468
1-(2-chlorophenyl)sulfonyl-4-pentylpiperazine
CID 45369123
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
(2R)-2-amino-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119269678
N-butylazetidine-1-carbothioamide
CID 115576699
[4-(2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110799419

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 8696519) is N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1.
What is the InChIKey of N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is PUKKNOQJECIPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2S2/c1-2-3-8-17-15(22)18-9-11-19(12-10-18)23(20,21)14-7-5-4-6-13(14)16/h4-7H,2-3,8-12H2,1H3,(H,17,22).
What are the key properties of N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 375.95 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 8696519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).