N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide

C18H26N2O2S — CID 53383057

IUPACN-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CC(C)C
InChIInChI=1S/C18H26N2O2S/c1-12(2)9-20-15(21)10-23-11-18(20,5)17(22)19-16-13(3)7-6-8-14(16)4/h6-8,12H,9-11H2,1-5H3,(H,19,22)
InChIKeyLRVJJJOARFBYAJ-UHFFFAOYSA-N
MW334.49 g/mol
LogP3.23
Rot. Bonds4

About N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide

N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide (PubChem CID 53383057) has the molecular formula C18H26N2O2S and a molecular weight of 334.49 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide
PubChem CID53383057
Molecular FormulaC18H26N2O2S
Molecular Weight334.49 g/mol
Exact Mass334.17
IUPAC NameN-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CC(C)C
InChIInChI=1S/C18H26N2O2S/c1-12(2)9-20-15(21)10-23-11-18(20,5)17(22)19-16-13(3)7-6-8-14(16)4/h6-8,12H,9-11H2,1-5H3,(H,19,22)
InChIKeyLRVJJJOARFBYAJ-UHFFFAOYSA-N
XLogP3.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Cvt-2738
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(+)-Bupivacaine
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CID 5282419

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide (CID 53383057) is N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide is Cc1cccc(C)c1NC(=O)C1(C)CSCC(=O)N1CC(C)C.
What is the InChIKey of N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide?
The InChIKey is LRVJJJOARFBYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2S/c1-12(2)9-20-15(21)10-23-11-18(20,5)17(22)19-16-13(3)7-6-8-14(16)4/h6-8,12H,9-11H2,1-5H3,(H,19,22).
What are the key properties of N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide?
N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide has a molecular weight of 334.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-3-methyl-4-(2-methylpropyl)-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 53383057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).