1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

C20H15F3N2OS — CID 17300035

IUPAC1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H15F3N2OS/c21-20(22,23)15-10-4-5-11-16(15)24-19(27)25-17-12-6-7-13-18(17)26-14-8-2-1-3-9-14/h1-13H,(H2,24,25,27)
InChIKeyLETAEWRDRJORCN-UHFFFAOYSA-N
MW388.41 g/mol
LogP6.31
Rot. Bonds4

About 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 17300035) has the molecular formula C20H15F3N2OS and a molecular weight of 388.41 g/mol. Its IUPAC name is 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID17300035
Molecular FormulaC20H15F3N2OS
Molecular Weight388.41 g/mol
Exact Mass388.09
IUPAC Name1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccccc1NC(=S)Nc1ccccc1Oc1ccccc1
InChIInChI=1S/C20H15F3N2OS/c21-20(22,23)15-10-4-5-11-16(15)24-19(27)25-17-12-6-7-13-18(17)26-14-8-2-1-3-9-14/h1-13H,(H2,24,25,27)
InChIKeyLETAEWRDRJORCN-UHFFFAOYSA-N
XLogP6.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.41
LogP ≤ 56.31
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-[4-(difluoromethoxy)phenyl]-3-(2-phenoxyphenyl)thiourea
CID 7941483
4-phenoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 16651583
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]-3-(2-phenoxyphenyl)thiourea
CID 84820048
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
1-pyridin-3-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19655536
1-cyclopentyl-3-(2-phenoxyphenyl)thiourea
CID 971568
4-phenoxy-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]butanamide
CID 19188424
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898
1-(5-tert-butyl-2-methoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2209557
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 17300035) is 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccccc1NC(=S)Nc1ccccc1Oc1ccccc1.
What is the InChIKey of 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is LETAEWRDRJORCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2OS/c21-20(22,23)15-10-4-5-11-16(15)24-19(27)25-17-12-6-7-13-18(17)26-14-8-2-1-3-9-14/h1-13H,(H2,24,25,27).
What are the key properties of 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 388.41 g/mol, XLogP of 6.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenoxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 17300035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).