2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C16H13F3N2O2S — CID 121454327

IUPAC2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCON(C(=S)c1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2S/c1-23-21(11-6-4-5-10(9-11)16(17,18)19)15(24)13-8-3-2-7-12(13)14(20)22/h2-9H,1H3,(H2,20,22)
InChIKeyQJOGDHNCYZSQMV-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.55
Rot. Bonds4

About 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 121454327) has the molecular formula C16H13F3N2O2S and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID121454327
Molecular FormulaC16H13F3N2O2S
Molecular Weight354.35 g/mol
Exact Mass354.06
IUPAC Name2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESCON(C(=S)c1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N2O2S/c1-23-21(11-6-4-5-10(9-11)16(17,18)19)15(24)13-8-3-2-7-12(13)14(20)22/h2-9H,1H3,(H2,20,22)
InChIKeyQJOGDHNCYZSQMV-UHFFFAOYSA-N
XLogP3.55
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N,2-N-bis[3-(trifluoromethyl)phenyl]benzene-1,2-dicarboxamide
CID 53437295
ethyl N-methoxy-N-[3-(trifluoromethyl)phenyl]carbamodithioate
CID 162616604
1-methyl-1-[3-(trifluoromethyl)phenyl]thiourea
CID 131849076
[[methoxy-[3-(trifluoromethyl)phenyl]carbamoyl]amino] 3,3-dimethyl-2-phenylbutanoate
CID 87787536
2-[4-(trifluoromethyl)benzenecarbothioyl]benzamide
CID 87378591
ethyl N-carbamoyl-N-[3-(trifluoromethyl)phenyl]carbamate
CID 3054397
(N-carbamothioylanilino) 2,2,2-trifluoroacetate
CID 174867316
ethane;2-[3-(trifluoromethyl)anilino]benzamide
CID 142468111
2-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanoylamino]benzamide
CID 132668719
3-[N-carbamothioyl-3-(trifluoromethyl)anilino]propanoate
CID 7312525
2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoylamino]benzamide
CID 53286910
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214

Frequently Asked Questions

What is the IUPAC name of 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 121454327) is 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is CON(C(=S)c1ccccc1C(N)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is QJOGDHNCYZSQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2S/c1-23-21(11-6-4-5-10(9-11)16(17,18)19)15(24)13-8-3-2-7-12(13)14(20)22/h2-9H,1H3,(H2,20,22).
What are the key properties of 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 354.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxy-[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 121454327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).