1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide

C15H21NO3S — CID 110858216

IUPAC1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CCCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO3S/c1-10-7-11(2)14(12(3)8-10)16-15(17)13-5-4-6-20(18,19)9-13/h7-8,13H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyGRZPOAIUTSVBLB-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.38
Rot. Bonds2

About 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide

1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide (PubChem CID 110858216) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide.

Molecular Properties

Compound Name1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
PubChem CID110858216
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide
SMILESCc1cc(C)c(NC(=O)C2CCCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C15H21NO3S/c1-10-7-11(2)14(12(3)8-10)16-15(17)13-5-4-6-20(18,19)9-13/h7-8,13H,4-6,9H2,1-3H3,(H,16,17)
InChIKeyGRZPOAIUTSVBLB-UHFFFAOYSA-N
XLogP2.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,4-dimethylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110857386
N-(4-bromo-2-methylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110863036
N-(2,6-difluorophenyl)-1,1-dioxothiane-3-carboxamide
CID 110865274
N-(4-tert-butylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110858481
3-amino-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119670922
N-(3-acetylphenyl)-1,1-dioxothiane-3-carboxamide
CID 110861051
4-(4-methylpiperazine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109147427
(1R)-N-(2,4,6-trimethylphenyl)cyclohex-3-ene-1-carboxamide
CID 51474501
(3S)-N-(3-methylphenyl)-1,1-dioxothiolane-3-carboxamide
CID 8871781
N-(2,6-dimethylphenyl)-1,1-dioxothiane-4-carboxamide
CID 110857554
4-(3-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)cyclohexane-1-carboxamide
CID 109150065
N-(2-chloro-4-methyl-3-pyridinyl)-1,1-dioxothiolane-3-carboxamide
CID 103696096

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide?
The IUPAC name of 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide (CID 110858216) is 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide.
What is the SMILES notation for 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide?
The canonical SMILES for 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide is Cc1cc(C)c(NC(=O)C2CCCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide?
The InChIKey is GRZPOAIUTSVBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10-7-11(2)14(12(3)8-10)16-15(17)13-5-4-6-20(18,19)9-13/h7-8,13H,4-6,9H2,1-3H3,(H,16,17).
What are the key properties of 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide?
1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide has a molecular weight of 295.40 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(2,4,6-trimethylphenyl)thiane-3-carboxamide is sourced from PubChem (CID 110858216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).