4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide

C21H16F3N3OS — CID 28639160

IUPAC4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-5-4-8-18(13-15)25-19(28)14-9-11-17(12-10-14)27-20(29)26-16-6-2-1-3-7-16/h1-13H,(H,25,28)(H2,26,27,29)
InChIKeyUFNVGPUGTUMCBC-UHFFFAOYSA-N
MW415.44 g/mol
LogP5.77
Rot. Bonds4

About 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide

4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 28639160) has the molecular formula C21H16F3N3OS and a molecular weight of 415.44 g/mol. Its IUPAC name is 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID28639160
Molecular FormulaC21H16F3N3OS
Molecular Weight415.44 g/mol
Exact Mass415.10
IUPAC Name4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C21H16F3N3OS/c22-21(23,24)15-5-4-8-18(13-15)25-19(28)14-9-11-17(12-10-14)27-20(29)26-16-6-2-1-3-7-16/h1-13H,(H,25,28)(H2,26,27,29)
InChIKeyUFNVGPUGTUMCBC-UHFFFAOYSA-N
XLogP5.77
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
4-hydrazinyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 62238140
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647
3-(2-phenoxyethoxy)-N-[[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]carbamothioyl]benzamide
CID 43887343
3-[(4-acetamidobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 46513546
4-[[4-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 43887345
4-sulfanyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 107020049
4-bromo-N-[3-(trifluoromethyl)phenyl]benzamide
CID 788568
4-propan-2-yl-N-[4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 28639338
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617

Frequently Asked Questions

What is the IUPAC name of 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide (CID 28639160) is 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide is O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(NC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UFNVGPUGTUMCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS/c22-21(23,24)15-5-4-8-18(13-15)25-19(28)14-9-11-17(12-10-14)27-20(29)26-16-6-2-1-3-7-16/h1-13H,(H,25,28)(H2,26,27,29).
What are the key properties of 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide?
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 415.44 g/mol, XLogP of 5.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 28639160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).