1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

C16H13F3N2OS — CID 71882346

IUPAC1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2COc3ccccc32)c1
InChIInChI=1S/C16H13F3N2OS/c17-16(18,19)10-4-3-5-11(8-10)20-15(23)21-13-9-22-14-7-2-1-6-12(13)14/h1-8,13H,9H2,(H2,20,21,23)
InChIKeyWDQAMTYMMFILPK-UHFFFAOYSA-N
MW338.35 g/mol
LogP4.13
Rot. Bonds2

About 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea

1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 71882346) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID71882346
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NC2COc3ccccc32)c1
InChIInChI=1S/C16H13F3N2OS/c17-16(18,19)10-4-3-5-11(8-10)20-15(23)21-13-9-22-14-7-2-1-6-12(13)14/h1-8,13H,9H2,(H2,20,21,23)
InChIKeyWDQAMTYMMFILPK-UHFFFAOYSA-N
XLogP4.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-cyclopropyl-3-[[3-(trifluoromethyl)phenyl]carbamothioylamino]thiourea
CID 34555168
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
N-(2,3-dihydro-1-benzofuran-3-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 71935425
1-(diaminomethylideneamino)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 45033851
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
1-(2-oxooxolan-3-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134096916
1-(3-methoxyphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 976911
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methylphenyl)thiourea
CID 100683778
1-[[(2R)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 883340
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea (CID 71882346) is 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NC2COc3ccccc32)c1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WDQAMTYMMFILPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c17-16(18,19)10-4-3-5-11(8-10)20-15(23)21-13-9-22-14-7-2-1-6-12(13)14/h1-8,13H,9H2,(H2,20,21,23).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea?
1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 338.35 g/mol, XLogP of 4.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-yl)-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 71882346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).