1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea

C21H23N3O2S — CID 23908367

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C21H23N3O2S/c1-21(2,3)18-13-19(24-26-18)23-20(27)22-16-12-15(10-11-17(16)25-4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,22,23,24,27)
InChIKeyLLQPYSSHKAPPFJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP5.46
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea (PubChem CID 23908367) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
PubChem CID23908367
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea
SMILESCOc1ccc(-c2ccccc2)cc1NC(=S)Nc1cc(C(C)(C)C)on1
InChIInChI=1S/C21H23N3O2S/c1-21(2,3)18-13-19(24-26-18)23-20(27)22-16-12-15(10-11-17(16)25-4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,22,23,24,27)
InChIKeyLLQPYSSHKAPPFJ-UHFFFAOYSA-N
XLogP5.46
TPSA59.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-methylthiourea
CID 19687473
N-(5-tert-butyl-1,2-oxazol-3-yl)-2-(2-methoxyphenyl)acetamide
CID 17087461
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(4-ethylphenyl)thiourea
CID 19687440
ethyl 3-[(2-methoxy-5-phenylphenyl)carbamothioylamino]butanoate
CID 4994448
1-(2-methoxy-5-methylphenyl)-3-(1,2-oxazol-3-yl)thiourea
CID 19686879
N-(5-tert-butyl-1,2-oxazol-3-yl)-2,3-dimethoxybenzamide
CID 35281552
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-hydroxy-4-(4-propan-2-yloxyphenyl)phenyl]urea
CID 54131951
1-(2-methoxy-5-phenylphenyl)-3-(2-methylphenyl)urea
CID 2237740
(2-methoxy-5-phenylanilino)azanium chloride
CID 11368724
1,1-bis(2-cyanoethyl)-3-(2-methoxy-5-phenylphenyl)thiourea
CID 5006922

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea (CID 23908367) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea is COc1ccc(-c2ccccc2)cc1NC(=S)Nc1cc(C(C)(C)C)on1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea?
The InChIKey is LLQPYSSHKAPPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-21(2,3)18-13-19(24-26-18)23-20(27)22-16-12-15(10-11-17(16)25-4)14-8-6-5-7-9-14/h5-13H,1-4H3,(H2,22,23,24,27).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-methoxy-5-phenylphenyl)thiourea has a molecular weight of 381.50 g/mol, XLogP of 5.46, 4 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-(2-methoxy-5-phenylphenyl)thiourea is sourced from PubChem (CID 23908367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).