5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide

C20H19N3O3S — CID 10452442

IUPAC5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)no1
InChIInChI=1S/C20H19N3O3S/c1-14-12-18(23-26-14)19(24)22-20(27)21-16-8-5-9-17(13-16)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H2,21,22,24,27)
InChIKeyIAFJMULXVGEDOZ-UHFFFAOYSA-N
MW381.46 g/mol
LogP3.73
Rot. Bonds6

About 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide

5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide (PubChem CID 10452442) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
PubChem CID10452442
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)no1
InChIInChI=1S/C20H19N3O3S/c1-14-12-18(23-26-14)19(24)22-20(27)21-16-8-5-9-17(13-16)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H2,21,22,24,27)
InChIKeyIAFJMULXVGEDOZ-UHFFFAOYSA-N
XLogP3.73
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 53.73
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-(2-phenoxyethoxy)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]benzamide
CID 17142352
5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 21041698
2-phenyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142302
3-(2-phenylethoxy)-N-[[3-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17134789
2-(4-methoxyphenyl)-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 17142296
N-[[3-(2-phenoxyethoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628562
N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142390
2,2,2-trifluoro-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]acetamide
CID 174481521
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628556
N-[(3-chlorophenyl)carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134563
N-[[3-(oxolan-2-ylmethoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17142027
N-(2-methoxyethyl)-3-[[3-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 17219345

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide (CID 10452442) is 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(=S)Nc2cccc(OCCc3ccccc3)c2)no1.
What is the InChIKey of 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The InChIKey is IAFJMULXVGEDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-14-12-18(23-26-14)19(24)22-20(27)21-16-8-5-9-17(13-16)25-11-10-15-6-3-2-4-7-15/h2-9,12-13H,10-11H2,1H3,(H2,21,22,24,27).
What are the key properties of 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 10452442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).