3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide

C13H18N2O2S3 — CID 107108390

IUPAC3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H18N2O2S3/c1-9-4-3-5-10(13(14)18)12(9)15-6-7-19-8-11(15)20(2,16)17/h3-5,11H,6-8H2,1-2H3,(H2,14,18)
InChIKeyKLZHECLKBAIRRW-UHFFFAOYSA-N
MW330.50 g/mol
LogP1.55
Rot. Bonds3

About 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide

3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide (PubChem CID 107108390) has the molecular formula C13H18N2O2S3 and a molecular weight of 330.50 g/mol. Its IUPAC name is 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
PubChem CID107108390
Molecular FormulaC13H18N2O2S3
Molecular Weight330.50 g/mol
Exact Mass330.05
IUPAC Name3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide
SMILESCc1cccc(C(N)=S)c1N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H18N2O2S3/c1-9-4-3-5-10(13(14)18)12(9)15-6-7-19-8-11(15)20(2,16)17/h3-5,11H,6-8H2,1-2H3,(H2,14,18)
InChIKeyKLZHECLKBAIRRW-UHFFFAOYSA-N
XLogP1.55
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide (CID 107108390) is 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide is Cc1cccc(C(N)=S)c1N1CCSCC1S(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
The InChIKey is KLZHECLKBAIRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S3/c1-9-4-3-5-10(13(14)18)12(9)15-6-7-19-8-11(15)20(2,16)17/h3-5,11H,6-8H2,1-2H3,(H2,14,18).
What are the key properties of 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide?
3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide has a molecular weight of 330.50 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 107108390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).