3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane

C21H23N3O3S — CID 142899413

IUPAC3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
SMILESCC.Cc1noc(C)c1C(=O)NC(=S)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H17N3O3S.C2H6/c1-12-17(13(2)25-22-12)18(23)21-19(26)20-14-7-6-10-16(11-14)24-15-8-4-3-5-9-15;1-2/h3-11H,1-2H3,(H2,20,21,23,26);1-2H3
InChIKeyNSOPUJQFTAAAME-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.24
Rot. Bonds4

About 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane

3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane (PubChem CID 142899413) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane.

Molecular Properties

Compound Name3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
PubChem CID142899413
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
SMILESCC.Cc1noc(C)c1C(=O)NC(=S)Nc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H17N3O3S.C2H6/c1-12-17(13(2)25-22-12)18(23)21-19(26)20-14-7-6-10-16(11-14)24-15-8-4-3-5-9-15;1-2/h3-11H,1-2H3,(H2,20,21,23,26);1-2H3
InChIKeyNSOPUJQFTAAAME-UHFFFAOYSA-N
XLogP5.24
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[(3-pyrimidin-2-yloxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
CID 59787083
3,5-dimethyl-N-[(3-pyridin-3-ylphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide
CID 89214030
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-phenoxyphenyl)acetamide
CID 78794827
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
3-methyl-N-(3-phenoxyphenyl)-1,2-oxazole-5-carboxamide
CID 51204920
N-[(3-phenoxyphenyl)carbamothioyl]-5-pyrimidin-5-ylpyridine-3-carboxamide
CID 25174029
5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 21041698
6-cyano-N-[(3-phenoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700786
N-[3-(cyclopropanecarbonylamino)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 38324737
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane?
The IUPAC name of 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane (CID 142899413) is 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane.
What is the SMILES notation for 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane?
The canonical SMILES for 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane is CC.Cc1noc(C)c1C(=O)NC(=S)Nc1cccc(Oc2ccccc2)c1.
What is the InChIKey of 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane?
The InChIKey is NSOPUJQFTAAAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S.C2H6/c1-12-17(13(2)25-22-12)18(23)21-19(26)20-14-7-6-10-16(11-14)24-15-8-4-3-5-9-15;1-2/h3-11H,1-2H3,(H2,20,21,23,26);1-2H3.
What are the key properties of 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane?
3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane has a molecular weight of 397.50 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane is sourced from PubChem (CID 142899413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).