1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C19H21F3N2OS — CID 2209557

IUPAC1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2OS/c1-18(2,3)12-9-10-16(25-4)15(11-12)24-17(26)23-14-8-6-5-7-13(14)19(20,21)22/h5-11H,1-4H3,(H2,23,24,26)
InChIKeyXVNBYCYVPMNNQL-UHFFFAOYSA-N
MW382.45 g/mol
LogP5.82
Rot. Bonds3

About 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2209557) has the molecular formula C19H21F3N2OS and a molecular weight of 382.45 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2209557
Molecular FormulaC19H21F3N2OS
Molecular Weight382.45 g/mol
Exact Mass382.13
IUPAC Name1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESCOc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H21F3N2OS/c1-18(2,3)12-9-10-16(25-4)15(11-12)24-17(26)23-14-8-6-5-7-13(14)19(20,21)22/h5-11H,1-4H3,(H2,23,24,26)
InChIKeyXVNBYCYVPMNNQL-UHFFFAOYSA-N
XLogP5.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.45
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 86609606
1-(5-tert-butyl-2-methoxyphenyl)-3-(3,5-dimethylphenyl)thiourea
CID 17298109
[2-methoxy-5-(trifluoromethyl)phenyl]thiourea
CID 75176632
1-(5-tert-butyl-2-methoxyphenyl)-3-(4-propan-2-ylphenyl)thiourea
CID 2954071
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19687464
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17300035
1-(2-tert-butylphenyl)-3-(2-methoxy-5-methylphenyl)urea
CID 108991730
N-(5-tert-butyl-2-methoxyphenyl)-2-fluorobenzamide
CID 2086520
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
2-[[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9286477
3,4,5-triethoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1337775
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2126349

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2209557) is 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is COc1ccc(C(C)(C)C)cc1NC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is XVNBYCYVPMNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2OS/c1-18(2,3)12-9-10-16(25-4)15(11-12)24-17(26)23-14-8-6-5-7-13(14)19(20,21)22/h5-11H,1-4H3,(H2,23,24,26).
What are the key properties of 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 382.45 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2209557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).