1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea

C16H21N3OS — CID 19687440

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C16H21N3OS/c1-5-11-6-8-12(9-7-11)17-15(21)18-14-10-13(20-19-14)16(2,3)4/h6-10H,5H2,1-4H3,(H2,17,18,19,21)
InChIKeyQQPXPGZZEPHODS-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.34
Rot. Bonds3

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea (PubChem CID 19687440) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
PubChem CID19687440
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C16H21N3OS/c1-5-11-6-8-12(9-7-11)17-15(21)18-14-10-13(20-19-14)16(2,3)4/h6-10H,5H2,1-4H3,(H2,17,18,19,21)
InChIKeyQQPXPGZZEPHODS-UHFFFAOYSA-N
XLogP4.34
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.34
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-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
CID 19687443
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-4-ethylbenzamide
CID 11441130
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(4-chlorophenyl)methyl]thiourea
CID 19687484
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
CID 19687473
1-(4-ethylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 17123887
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-N'-(5-tert-butyl-1,2-oxazol-3-yl)-1-N-(4-methylphenyl)ethene-1,1-diamine
CID 143052390
N-[4-[2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]phenyl]cyclohexanecarboxamide
CID 59420472
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
(5-tert-butyl-1,2-oxazol-3-yl)carbamic acid
CID 21098071

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea (CID 19687440) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)Nc2cc(C(C)(C)C)on2)cc1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea?
The InChIKey is QQPXPGZZEPHODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-5-11-6-8-12(9-7-11)17-15(21)18-14-10-13(20-19-14)16(2,3)4/h6-10H,5H2,1-4H3,(H2,17,18,19,21).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea has a molecular weight of 303.43 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 19687440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).