1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea

C19H16F3N3O2S — CID 2807574

IUPAC1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1oc2ccccc2c1CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O2S/c1-11-15(14-7-2-3-8-16(14)27-11)10-17(26)24-25-18(28)23-13-6-4-5-12(9-13)19(20,21)22/h2-9H,10H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyGBZYRNZTNJYWLF-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.32
Rot. Bonds3

About 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 2807574) has the molecular formula C19H16F3N3O2S and a molecular weight of 407.42 g/mol. Its IUPAC name is 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID2807574
Molecular FormulaC19H16F3N3O2S
Molecular Weight407.42 g/mol
Exact Mass407.09
IUPAC Name1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESCc1oc2ccccc2c1CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H16F3N3O2S/c1-11-15(14-7-2-3-8-16(14)27-11)10-17(26)24-25-18(28)23-13-6-4-5-12(9-13)19(20,21)22/h2-9H,10H2,1H3,(H,24,26)(H2,23,25,28)
InChIKeyGBZYRNZTNJYWLF-UHFFFAOYSA-N
XLogP4.32
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.32
H-Bond Donors ≤ 53
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

1-[(2-isocyanoacetyl)amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 153489287
1-(3-phenylpropanoylamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17371957
1-dibenzofuran-2-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 2421709
4-tert-butyl-N-[2-oxo-2-[2-[[3-(trifluoromethyl)phenyl]carbamothioyl]hydrazinyl]ethyl]benzamide
CID 43948662
1-[[2,2-bis(ethylsulfanyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 5214306
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 16506354
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
4-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639647
N-(3-methylphenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7409922
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 2807574) is 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is Cc1oc2ccccc2c1CC(=O)NNC(=S)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GBZYRNZTNJYWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2S/c1-11-15(14-7-2-3-8-16(14)27-11)10-17(26)24-25-18(28)23-13-6-4-5-12(9-13)19(20,21)22/h2-9H,10H2,1H3,(H,24,26)(H2,23,25,28).
What are the key properties of 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 407.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methyl-1-benzofuran-3-yl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2807574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).