S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

C31H36N2O4S — CID 87380016

IUPACS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCN(C(=O)SCc1ccccc1)C(C)C(C)C.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C15H23NOS/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h1-10H,11H2,(H,18,19);6-10,12-13H,5,11H2,1-4H3
InChIKeyVVHQBPGYGJPGIY-UHFFFAOYSA-N
MW532.71 g/mol
LogP7.20
Rot. Bonds8

About S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid

S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 87380016) has the molecular formula C31H36N2O4S and a molecular weight of 532.71 g/mol. Its IUPAC name is S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound NameS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID87380016
Molecular FormulaC31H36N2O4S
Molecular Weight532.71 g/mol
Exact Mass532.24
IUPAC NameS-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESCCN(C(=O)SCc1ccccc1)C(C)C(C)C.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO3.C15H23NOS/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h1-10H,11H2,(H,18,19);6-10,12-13H,5,11H2,1-4H3
InChIKeyVVHQBPGYGJPGIY-UHFFFAOYSA-N
XLogP7.20
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.71
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-aminopropan-2-yl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
CID 175392819
2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
CID 87379801
ethyl 5-hydroxy-5-phenyl-4H-1,2-oxazole-3-carboxylate
CID 131845862
S-benzyl ethanethioate;propanoic acid
CID 157378732
(2R)-2-(benzylsulfanylmethyl)-3-methylbutanoic acid
CID 69474114
N-[2,4-dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-1,2,4-triazol-1-yl]phenyl]methanesulfonamide;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid
CID 89395756
N-ethyl-N-[1-(1-phenylcyclohexa-2,5-dien-1-yl)propan-2-yl]acetamide
CID 23459464
N-benzyl-1-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 113198160
2-amino-N-(cyanomethyl)-N-(3-methylbutan-2-yl)-2-(1-phenylcyclopentyl)acetamide
CID 88980685
benzyl 2-tert-butyl-2-methyl-1,3-oxazolidine-3-carbodithioate
CID 15166725
benzylsulfanylmethanethioic S-acid;hydrochloride
CID 88841648
benzyl di(propan-2-yloxy)phosphorylmethanedithioate
CID 12064358

Frequently Asked Questions

What is the IUPAC name of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid (CID 87380016) is S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is CCN(C(=O)SCc1ccccc1)C(C)C(C)C.O=C(O)C1=NOC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is VVHQBPGYGJPGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3.C15H23NOS/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-5-16(13(4)12(2)3)15(17)18-11-14-9-7-6-8-10-14/h1-10H,11H2,(H,18,19);6-10,12-13H,5,11H2,1-4H3.
What are the key properties of S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid?
S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 532.71 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzyl N-ethyl-N-(3-methylbutan-2-yl)carbamothioate;5,5-diphenyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 87380016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).