3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide

C13H17N3O3S2 — CID 106998329

IUPAC3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C13H17N3O3S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)16-6-5-15(2)12(17)8-16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,20)
InChIKeyALRBJECQHGJRMF-UHFFFAOYSA-N
MW327.43 g/mol
LogP0.09
Rot. Bonds3

About 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide

3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide (PubChem CID 106998329) has the molecular formula C13H17N3O3S2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
PubChem CID106998329
Molecular FormulaC13H17N3O3S2
Molecular Weight327.43 g/mol
Exact Mass327.07
IUPAC Name3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide
SMILESCc1cc(C(N)=S)ccc1S(=O)(=O)N1CCN(C)C(=O)C1
InChIInChI=1S/C13H17N3O3S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)16-6-5-15(2)12(17)8-16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,20)
InChIKeyALRBJECQHGJRMF-UHFFFAOYSA-N
XLogP0.09
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 50.09
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

3-methyl-4-morpholin-4-ylsulfonylbenzenecarbothioamide
CID 106997470
4-(4,4-dimethylpiperidin-1-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998142
4-[(4-methyl-3-oxopiperazin-1-yl)sulfonylmethyl]benzenecarbothioamide
CID 64693625
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998276
3-methyl-4-[(5-oxo-1,4-diazepan-1-yl)sulfonyl]benzenecarbothioamide
CID 106998164
4-(2,2-dimethylthiomorpholin-4-yl)sulfonyl-3-methylbenzenecarbothioamide
CID 106998568
3-methyl-4-(3-propan-2-ylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998508
3-methyl-4-(3-propylpyrrolidin-1-yl)sulfonylbenzenecarbothioamide
CID 106998511
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-3-methylbenzenecarbothioamide
CID 106997932
4-(4-methoxy-2,5-dimethylphenyl)sulfonyl-1-methylpiperazin-2-one
CID 110708150
4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzoic acid
CID 64682605
1-methyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazin-2-one
CID 110708137

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide?
The IUPAC name of 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide (CID 106998329) is 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide.
What is the SMILES notation for 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide?
The canonical SMILES for 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide is Cc1cc(C(N)=S)ccc1S(=O)(=O)N1CCN(C)C(=O)C1.
What is the InChIKey of 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide?
The InChIKey is ALRBJECQHGJRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S2/c1-9-7-10(13(14)20)3-4-11(9)21(18,19)16-6-5-15(2)12(17)8-16/h3-4,7H,5-6,8H2,1-2H3,(H2,14,20).
What are the key properties of 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide?
3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide has a molecular weight of 327.43 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4-methyl-3-oxopiperazin-1-yl)sulfonylbenzenecarbothioamide is sourced from PubChem (CID 106998329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).