1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea

C19H15F3N2O3S — CID 19680238

IUPAC1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C19H15F3N2O3S/c1-10-3-6-15(26-2)14(7-10)24-18(28)23-11-4-5-12-13(19(20,21)22)9-17(25)27-16(12)8-11/h3-9H,1-2H3,(H2,23,24,28)
InChIKeyWRMKIEXZLKTKKS-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.94
Rot. Bonds3

About 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea (PubChem CID 19680238) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
PubChem CID19680238
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1
InChIInChI=1S/C19H15F3N2O3S/c1-10-3-6-15(26-2)14(7-10)24-18(28)23-11-4-5-12-13(19(20,21)22)9-17(25)27-16(12)8-11/h3-9H,1-2H3,(H2,23,24,28)
InChIKeyWRMKIEXZLKTKKS-UHFFFAOYSA-N
XLogP4.94
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-(4-methyl-2-oxochromen-7-yl)thiourea
CID 17299503
1-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19680241
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680277
1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
CID 10320571
1-(2-methoxy-5-methylphenyl)-3-[4-(methylsulfamoyl)phenyl]thiourea
CID 19680097
1-(2-methoxy-5-methylphenyl)-3-(4-phenyldiazenylphenyl)thiourea
CID 17299667
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
7-methoxy-4-(trifluoromethyl)chromen-2-one
CID 688586
1-ethyl-3-methyl-N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]pyrazole-4-carboxamide
CID 4078202
4-[(2-methoxy-5-methylanilino)methyl]-6,7-dimethylchromen-2-one
CID 9346800
7-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]-4-(trifluoromethyl)chromen-2-one
CID 2028618
7-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]-4-(trifluoromethyl)chromen-2-one
CID 3443986

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea (CID 19680238) is 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea is COc1ccc(C)cc1NC(=S)Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea?
The InChIKey is WRMKIEXZLKTKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-10-3-6-15(26-2)14(7-10)24-18(28)23-11-4-5-12-13(19(20,21)22)9-17(25)27-16(12)8-11/h3-9H,1-2H3,(H2,23,24,28).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea has a molecular weight of 408.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea is sourced from PubChem (CID 19680238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).