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

C18H25N3OS — CID 19687443

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C18H25N3OS/c1-5-6-7-13-8-10-14(11-9-13)19-17(23)20-16-12-15(22-21-16)18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,23)
InChIKeyCQTUHQPXVXDAJY-UHFFFAOYSA-N
MW331.49 g/mol
LogP5.12
Rot. Bonds5

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea (PubChem CID 19687443) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
PubChem CID19687443
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea
SMILESCCCCc1ccc(NC(=S)Nc2cc(C(C)(C)C)on2)cc1
InChIInChI=1S/C18H25N3OS/c1-5-6-7-13-8-10-14(11-9-13)19-17(23)20-16-12-15(22-21-16)18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,23)
InChIKeyCQTUHQPXVXDAJY-UHFFFAOYSA-N
XLogP5.12
TPSA50.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.49
LogP ≤ 55.12
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-ethylphenyl)thiourea
CID 19687440
1-(4-butylphenyl)-3-(5-methyl-1,2-oxazol-3-yl)thiourea
CID 19686941
4-N-[1-[(5-tert-butyl-1,2-oxazol-3-yl)amino]ethenyl]-1-N-(4-butylphenyl)benzene-1,4-diamine
CID 143052140
1-(4-butylphenyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 8017252
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-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
2-[4-[(4-butylphenyl)carbamothioylamino]phenyl]acetic acid
CID 19649094
1-(4-butylphenyl)-3-(dimethylamino)thiourea
CID 8626030
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[2-(4-phosphanylphenyl)ethoxy]phenyl]urea
CID 143052329
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 19687492
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-butylphenyl)thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea (CID 19687443) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea is CCCCc1ccc(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-butylphenyl)thiourea?
The InChIKey is CQTUHQPXVXDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-5-6-7-13-8-10-14(11-9-13)19-17(23)20-16-12-15(22-21-16)18(2,3)4/h8-12H,5-7H2,1-4H3,(H2,19,20,21,23).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-butylphenyl)thiourea has a molecular weight of 331.49 g/mol, XLogP of 5.12, 5 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-butylphenyl)thiourea is sourced from PubChem (CID 19687443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).