3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

C18H13F3N2O2S — CID 1343003

IUPAC3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)oc2ccccc12
InChIInChI=1S/C18H13F3N2O2S/c1-10-11-6-2-5-9-14(11)25-15(10)16(24)23-17(26)22-13-8-4-3-7-12(13)18(19,20)21/h2-9H,1H3,(H2,22,23,24,26)
InChIKeyBXVAMFBFTSNODK-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.89
Rot. Bonds2

About 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide

3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1343003) has the molecular formula C18H13F3N2O2S and a molecular weight of 378.38 g/mol. Its IUPAC name is 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1343003
Molecular FormulaC18H13F3N2O2S
Molecular Weight378.38 g/mol
Exact Mass378.06
IUPAC Name3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)oc2ccccc12
InChIInChI=1S/C18H13F3N2O2S/c1-10-11-6-2-5-9-14(11)25-15(10)16(24)23-17(26)22-13-8-4-3-7-12(13)18(19,20)21/h2-9H,1H3,(H2,22,23,24,26)
InChIKeyBXVAMFBFTSNODK-UHFFFAOYSA-N
XLogP4.89
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.89
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-methyl-N-[(4-methylphenyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 880265
5-bromo-3-methyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35181529
N-[(4-acetylphenyl)carbamothioyl]-3-methyl-1-benzofuran-2-carboxamide
CID 1339791
4-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 880639
3-methyl-N-[(6-methyl-2-pyridinyl)carbamothioyl]-1-benzofuran-2-carboxamide
CID 741782
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
3-methyl-N-(pyridin-3-ylcarbamothioyl)-1-benzofuran-2-carboxamide
CID 741784
3-methyl-N-[[2-methyl-3-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1340380
3,6,7-trimethyl-N-[2-(trifluoromethyl)phenyl]-1-benzofuran-2-carboxamide
CID 35346075
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
N-[2-(dimethylamino)-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8911906

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1343003) is 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(=S)Nc2ccccc2C(F)(F)F)oc2ccccc12.
What is the InChIKey of 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is BXVAMFBFTSNODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O2S/c1-10-11-6-2-5-9-14(11)25-15(10)16(24)23-17(26)22-13-8-4-3-7-12(13)18(19,20)21/h2-9H,1H3,(H2,22,23,24,26).
What are the key properties of 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide?
3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 378.38 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1343003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).