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

C20H19N3O3S — CID 21041698

IUPAC5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(O[C@@H](C)c3ccccc3)c2)no1
InChIInChI=1S/C20H19N3O3S/c1-13-11-18(23-26-13)19(24)22-20(27)21-16-9-6-10-17(12-16)25-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H2,21,22,24,27)/t14-/m0/s1
InChIKeyRNELJGSHAOWKLB-AWEZNQCLSA-N
MW381.46 g/mol
LogP4.25
Rot. Bonds5

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

5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide (PubChem CID 21041698) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
PubChem CID21041698
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(O[C@@H](C)c3ccccc3)c2)no1
InChIInChI=1S/C20H19N3O3S/c1-13-11-18(23-26-13)19(24)22-20(27)21-16-9-6-10-17(12-16)25-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H2,21,22,24,27)/t14-/m0/s1
InChIKeyRNELJGSHAOWKLB-AWEZNQCLSA-N
XLogP4.25
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.25
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

5-methyl-N-[[3-(2-phenylethoxy)phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide
CID 10452442
3-chloro-N-[[3-(1-phenylethoxy)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 21041728
1-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-(3-methylphenyl)thiourea
CID 843903
5-methyl-N-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,2-oxazole-3-carboxamide
CID 58725196
3,5-dimethyl-N-[(3-phenoxyphenyl)carbamothioyl]-1,2-oxazole-4-carboxamide;ethane
CID 142899413
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[(3-propan-2-yloxyphenyl)carbamothioyl]acetamide
CID 17154871
methyl (2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-phenylacetate
CID 44542358
N-(2-amino-1-phenyl-2-sulfanylideneethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 66157151
5-methyl-N-(2-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 38999572
methyl 3-[(3-propan-2-yloxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175732
1-[(1R)-1-phenylpropyl]-3-(3-propan-2-yloxyphenyl)thiourea
CID 100649697

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide (CID 21041698) is 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)NC(=S)Nc2cccc(O[C@@H](C)c3ccccc3)c2)no1.
What is the InChIKey of 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
The InChIKey is RNELJGSHAOWKLB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-13-11-18(23-26-13)19(24)22-20(27)21-16-9-6-10-17(12-16)25-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H2,21,22,24,27)/t14-/m0/s1.
What are the key properties of 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide has a molecular weight of 381.46 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[[3-[(1S)-1-phenylethoxy]phenyl]carbamothioyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 21041698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).