4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide

C15H23N3O2S2 — CID 2090793

IUPAC4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H23N3O2S2/c1-4-16-15(21)17-7-9-18(10-8-17)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,21)
InChIKeyCFKRZWWYCBGLGU-UHFFFAOYSA-N
MW341.50 g/mol
LogP1.50
Rot. Bonds3

About 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide

4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide (PubChem CID 2090793) has the molecular formula C15H23N3O2S2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
PubChem CID2090793
Molecular FormulaC15H23N3O2S2
Molecular Weight341.50 g/mol
Exact Mass341.12
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H23N3O2S2/c1-4-16-15(21)17-7-9-18(10-8-17)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,21)
InChIKeyCFKRZWWYCBGLGU-UHFFFAOYSA-N
XLogP1.50
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide (CID 2090793) is 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide is CCNC(=S)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
The InChIKey is CFKRZWWYCBGLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S2/c1-4-16-15(21)17-7-9-18(10-8-17)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3,(H,16,21).
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide?
4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide has a molecular weight of 341.50 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-N-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 2090793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).