1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

C18H10F6N2O2S — CID 10320571

IUPAC1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(NC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C18H10F6N2O2S/c19-17(20,21)9-1-3-10(4-2-9)25-16(29)26-11-5-6-14-12(7-11)13(18(22,23)24)8-15(27)28-14/h1-8H,(H2,25,26,29)
InChIKeyMLIYTUNLBGNHQU-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.64
Rot. Bonds2

About 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 10320571) has the molecular formula C18H10F6N2O2S and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID10320571
Molecular FormulaC18H10F6N2O2S
Molecular Weight432.35 g/mol
Exact Mass432.04
IUPAC Name1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESO=c1cc(C(F)(F)F)c2cc(NC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2o1
InChIInChI=1S/C18H10F6N2O2S/c19-17(20,21)9-1-3-10(4-2-9)25-16(29)26-11-5-6-14-12(7-11)13(18(22,23)24)8-15(27)28-14/h1-8H,(H2,25,26,29)
InChIKeyMLIYTUNLBGNHQU-UHFFFAOYSA-N
XLogP5.64
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-oxo-4-(trifluoromethyl)chromen-7-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19680241
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(trifluoromethyl)chromen-7-yl]thiourea
CID 19680238
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
2-oxo-4-(trifluoromethyl)chromene-6-sulfonic acid
CID 22055317
1-(3,5-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17262922
7-hydrazinyl-4-(trifluoromethyl)chromen-2-one
CID 53404250
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
methyl 2-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19680277
7-(trichloromethyl)-4-(trifluoromethyl)chromen-2-one
CID 90255871
1-[4-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)thiourea
CID 17312818
N-[2-oxo-4-(trifluoromethyl)chromen-7-yl]octanamide
CID 89057127
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 10320571) is 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is O=c1cc(C(F)(F)F)c2cc(NC(=S)Nc3ccc(C(F)(F)F)cc3)ccc2o1.
What is the InChIKey of 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is MLIYTUNLBGNHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F6N2O2S/c19-17(20,21)9-1-3-10(4-2-9)25-16(29)26-11-5-6-14-12(7-11)13(18(22,23)24)8-15(27)28-14/h1-8H,(H2,25,26,29).
What are the key properties of 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 432.35 g/mol, XLogP of 5.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-4-(trifluoromethyl)chromen-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 10320571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).