1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea

C12H13N3OS — CID 2730383

IUPAC1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)on2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)13-12(17)14-11-7-9(2)16-15-11/h3-7H,1-2H3,(H2,13,14,15,17)
InChIKeyQKVKGIHFCNXPHL-UHFFFAOYSA-N
MW247.32 g/mol
LogP3.10
Rot. Bonds2

About 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea

1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea (PubChem CID 2730383) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea
PubChem CID2730383
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2cc(C)on2)cc1
InChIInChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)13-12(17)14-11-7-9(2)16-15-11/h3-7H,1-2H3,(H2,13,14,15,17)
InChIKeyQKVKGIHFCNXPHL-UHFFFAOYSA-N
XLogP3.10
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-3-(5-methylisoxazol-3-YL)urea
CID 99331
ST50939513
CID 2813558
N-(5-methyl-3-isoxazolyl)-N'-(4-methylphenyl)urea
CID 728587
1-(4-Ethylphenyl)-3-(1,2-oxazol-3-yl)urea
CID 17276893
1-(2-Ethylphenyl)-3-(1,2-oxazol-3-yl)urea
CID 17276894
1-(5-Tert-butyl-1,2-oxazol-3-yl)-3-(4-fluorophenyl)urea
CID 6467399
N-(5-tert-butyl-3-isoxazolyl)-N'-(2,4-difluorophenyl)urea
CID 735913
1-(4-Methylphenyl)-3-(1,2-oxazol-3-yl)urea
CID 2093650
N-(5-methyl-3-isoxazolyl)-2-[(4-nitrobenzyl)thio]acetamide
CID 2227372
Urea, N-(2,6-dimethylphenyl)-N'-(5-methyl-3-isoxazolyl)-
CID 3076190
1-(2,5-Difluorophenyl)-3-(5-methylisoxazol-3-yl)urea
CID 310231
N-(5-methyl-3-isoxazolyl)-N'-(3-methylphenyl)urea
CID 310650

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea (CID 2730383) is 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)Nc2cc(C)on2)cc1.
What is the InChIKey of 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea?
The InChIKey is QKVKGIHFCNXPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8-3-5-10(6-4-8)13-12(17)14-11-7-9(2)16-15-11/h3-7H,1-2H3,(H2,13,14,15,17).
What are the key properties of 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea?
1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea has a molecular weight of 247.32 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,2-oxazol-3-yl)-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 2730383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).