1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea

C15H19N3O3S — CID 59380965

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)12-9-13(18-21-12)17-14(19)16-10-5-7-11(8-6-10)22(4)20/h5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyQLURDPVZSPFUER-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.35
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea (PubChem CID 59380965) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
PubChem CID59380965
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea
SMILESCS(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C15H19N3O3S/c1-15(2,3)12-9-13(18-21-12)17-14(19)16-10-5-7-11(8-6-10)22(4)20/h5-9H,1-4H3,(H2,16,17,18,19)
InChIKeyQLURDPVZSPFUER-UHFFFAOYSA-N
XLogP3.35
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]benzoic acid
CID 59380957
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-hydroxyphenyl)phenyl]urea
CID 150862884
tert-butyl N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]carbamate
CID 59380976
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-prop-1-ynylphenyl)urea
CID 118669274
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-phenylbenzamide
CID 46883422
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(4-methoxyanilino)phenyl]urea
CID 59381112
4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-pyridin-4-ylbenzamide
CID 46883461
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 11210014
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-difluorobenzamide
CID 59381141
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-2,6-dichlorobenzamide
CID 59381180
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea (CID 59380965) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea is CS(=O)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea?
The InChIKey is QLURDPVZSPFUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-15(2,3)12-9-13(18-21-12)17-14(19)16-10-5-7-11(8-6-10)22(4)20/h5-9H,1-4H3,(H2,16,17,18,19).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea has a molecular weight of 321.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methylsulfinylphenyl)urea is sourced from PubChem (CID 59380965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).