4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide

C13H20ClN3O2S4 — CID 7943608

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S4/c1-21-10-2-5-15-13(20)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,20)
InChIKeyDJAGYNXZYXRSIM-UHFFFAOYSA-N
MW414.04 g/mol
LogP2.34
Rot. Bonds6

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide (PubChem CID 7943608) has the molecular formula C13H20ClN3O2S4 and a molecular weight of 414.04 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
PubChem CID7943608
Molecular FormulaC13H20ClN3O2S4
Molecular Weight414.04 g/mol
Exact Mass413.01
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
SMILESCSCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C13H20ClN3O2S4/c1-21-10-2-5-15-13(20)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,20)
InChIKeyDJAGYNXZYXRSIM-UHFFFAOYSA-N
XLogP2.34
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.04
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-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

4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methoxypropyl)piperazine-1-carbothioamide
CID 55353568
4-(5-chlorothiophen-2-yl)sulfonyl-N-prop-2-enylpiperazine-1-carbothioamide
CID 8675773
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]hexan-1-one
CID 78773434
4-(5-chloro-2-methylphenyl)-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide
CID 8660266
N-butyl-4-(2-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 8696519
N-(3-methylsulfanylpropyl)azepane-1-carbothioamide
CID 43384650
1-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 24680207
1-(5-chlorothiophen-2-yl)sulfonyl-4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazine
CID 19684944
(2-chloro-5-methylsulfanylphenyl)-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 27768652
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
(2S)-2-amino-1-[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 119313429
2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 112801006

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide (CID 7943608) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide is CSCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
The InChIKey is DJAGYNXZYXRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S4/c1-21-10-2-5-15-13(20)16-6-8-17(9-7-16)23(18,19)12-4-3-11(14)22-12/h3-4H,2,5-10H2,1H3,(H,15,20).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide has a molecular weight of 414.04 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-(3-methylsulfanylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 7943608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).