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477508-64-8 | 1-(4-tert-butylbenzoyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CAS No: 477508-64-8 Catalog No: AG00J04R MDL No:MFCD01567644
Product Description
Catalog Number:
AG00J04R
Chemical Name:
1-(4-tert-butylbenzoyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CAS Number:
477508-64-8
Molecular Formula:
C16H19N3O2S
Molecular Weight:
317.4060
MDL Number:
MFCD01567644
IUPAC Name:
4-tert-butyl-N-[(5-methyl-1,2-oxazol-3-yl)carbamothioyl]benzamide
InChI:
InChI=1S/C16H19N3O2S/c1-10-9-13(19-21-10)17-15(22)18-14(20)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H2,17,18,19,20,22)
InChI Key:
HIIVZHZZXICMDD-UHFFFAOYSA-N
SMILES:
S=C(NC(=O)c1ccc(cc1)C(C)(C)C)Nc1noc(c1)C
Properties
Complexity:
414
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.12g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
317.407g/mol
Monoisotopic Mass:
317.12g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
99.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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