N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide

C21H15F3N2O2S — CID 141092789

IUPACN-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)15-6-4-5-14(13-15)19(27)26-20(29)25-16-9-11-18(12-10-16)28-17-7-2-1-3-8-17/h1-13H,(H2,25,26,27,29)
InChIKeyITJAKQHFAVCURD-UHFFFAOYSA-N
MW416.42 g/mol
LogP5.62
Rot. Bonds4

About N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide

N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide (PubChem CID 141092789) has the molecular formula C21H15F3N2O2S and a molecular weight of 416.42 g/mol. Its IUPAC name is N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
PubChem CID141092789
Molecular FormulaC21H15F3N2O2S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC NameN-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2S/c22-21(23,24)15-6-4-5-14(13-15)19(27)26-20(29)25-16-9-11-18(12-10-16)28-17-7-2-1-3-8-17/h1-13H,(H2,25,26,27,29)
InChIKeyITJAKQHFAVCURD-UHFFFAOYSA-N
XLogP5.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.42
LogP ≤ 55.62
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

3-(2-phenoxyethoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4955200
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
4-bromo-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 2385205
3-(3-methylbutoxy)-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 4981911
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
1-N,3-N-bis(4-phenoxyphenyl)benzene-1,3-dicarboxamide
CID 3090014
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168288
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
4-chloro-3-nitro-N-[(4-phenoxyphenyl)carbamothioyl]benzamide
CID 5209056

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide (CID 141092789) is N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide is O=C(NC(=S)Nc1ccc(Oc2ccccc2)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide?
The InChIKey is ITJAKQHFAVCURD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2S/c22-21(23,24)15-6-4-5-14(13-15)19(27)26-20(29)25-16-9-11-18(12-10-16)28-17-7-2-1-3-8-17/h1-13H,(H2,25,26,27,29).
What are the key properties of N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide?
N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide has a molecular weight of 416.42 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenoxyphenyl)carbamothioyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 141092789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).