4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide

C11H16ClN3O2S3 — CID 4968197

IUPAC4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O2S3/c1-2-13-11(18)14-5-7-15(8-6-14)20(16,17)10-4-3-9(12)19-10/h3-4H,2,5-8H2,1H3,(H,13,18)
InChIKeyLHVPWBDSOWLUGH-UHFFFAOYSA-N
MW353.92 g/mol
LogP1.60
Rot. Bonds3

About 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide

4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide (PubChem CID 4968197) has the molecular formula C11H16ClN3O2S3 and a molecular weight of 353.92 g/mol. Its IUPAC name is 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide
PubChem CID4968197
Molecular FormulaC11H16ClN3O2S3
Molecular Weight353.92 g/mol
Exact Mass353.01
IUPAC Name4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3O2S3/c1-2-13-11(18)14-5-7-15(8-6-14)20(16,17)10-4-3-9(12)19-10/h3-4H,2,5-8H2,1H3,(H,13,18)
InChIKeyLHVPWBDSOWLUGH-UHFFFAOYSA-N
XLogP1.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.92
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 120778795
CID 120778796
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CID 2141687
CID 2141687
CID 6737046
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CID 17410558
CID 17410558
CID 17410559
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CID 22772806
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CID 126479866
CID 126479866

Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide (CID 4968197) is 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The InChIKey is LHVPWBDSOWLUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2S3/c1-2-13-11(18)14-5-7-15(8-6-14)20(16,17)10-4-3-9(12)19-10/h3-4H,2,5-8H2,1H3,(H,13,18).
What are the key properties of 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide has a molecular weight of 353.92 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorothiophen-2-yl)sulfonyl-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 4968197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).