5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide

C21H17F3N2O3S — CID 21041806

IUPAC5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C21H17F3N2O3S/c1-13-10-17(18(29-13)21(22,23)24)19(27)26-20(30)25-15-8-5-9-16(11-15)28-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,25,26,27,30)
InChIKeyMLUVPORKTDHUNQ-UHFFFAOYSA-N
MW434.44 g/mol
LogP5.31
Rot. Bonds5

About 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide

5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide (PubChem CID 21041806) has the molecular formula C21H17F3N2O3S and a molecular weight of 434.44 g/mol. Its IUPAC name is 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
PubChem CID21041806
Molecular FormulaC21H17F3N2O3S
Molecular Weight434.44 g/mol
Exact Mass434.09
IUPAC Name5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide
SMILESCc1cc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1
InChIInChI=1S/C21H17F3N2O3S/c1-13-10-17(18(29-13)21(22,23)24)19(27)26-20(30)25-15-8-5-9-16(11-15)28-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,25,26,27,30)
InChIKeyMLUVPORKTDHUNQ-UHFFFAOYSA-N
XLogP5.31
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.44
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
CID 59700703
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
4-(2-phenoxyethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086224
2-(2-methylpropoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17086217
methyl 3-[(3-phenylmethoxyphenyl)carbamothioylcarbamoyl]benzoate
CID 17175693
2-amino-2-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 87958494
2-N,2-N-dimethyl-3-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-2,3-dicarboxamide
CID 87447399
5-bromo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-propan-2-yloxybenzamide
CID 17086253
5-iodo-N-[(3-phenylmethoxyphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 21041804
3-phenylmethoxy-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 22779899
N-[(3-phenylmethoxyphenyl)carbamothioyl]thiadiazole-4-carboxamide
CID 25173086
N-[(3-benzamidophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 17113536

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide?
The IUPAC name of 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide (CID 21041806) is 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide is Cc1cc(C(=O)NC(=S)Nc2cccc(OCc3ccccc3)c2)c(C(F)(F)F)o1.
What is the InChIKey of 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide?
The InChIKey is MLUVPORKTDHUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3S/c1-13-10-17(18(29-13)21(22,23)24)19(27)26-20(30)25-15-8-5-9-16(11-15)28-12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H2,25,26,27,30).
What are the key properties of 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide?
5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide has a molecular weight of 434.44 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]-2-(trifluoromethyl)furan-3-carboxamide is sourced from PubChem (CID 21041806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).