1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

C18H12F3N3O3S — CID 2445541

IUPAC1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1coc2ccccc2c1=O
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-6-2-3-7-13(12)22-17(28)24-23-16(26)11-9-27-14-8-4-1-5-10(14)15(11)25/h1-9H,(H,23,26)(H2,22,24,28)
InChIKeyOOWQSEHADHTSHE-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.44
Rot. Bonds2

About 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea

1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 2445541) has the molecular formula C18H12F3N3O3S and a molecular weight of 407.37 g/mol. Its IUPAC name is 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID2445541
Molecular FormulaC18H12F3N3O3S
Molecular Weight407.37 g/mol
Exact Mass407.06
IUPAC Name1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESO=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1coc2ccccc2c1=O
InChIInChI=1S/C18H12F3N3O3S/c19-18(20,21)12-6-2-3-7-13(12)22-17(28)24-23-16(26)11-9-27-14-8-4-1-5-10(14)15(11)25/h1-9H,(H,23,26)(H2,22,24,28)
InChIKeyOOWQSEHADHTSHE-UHFFFAOYSA-N
XLogP3.44
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

3-methyl-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1-benzofuran-2-carboxamide
CID 1343003
1-(cyclopropanecarbonylamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 2730250
N-(2,3-dimethylphenyl)-4-oxochromene-3-carboxamide
CID 155549718
N-[(2-fluorophenyl)methyl]-4-oxochromene-3-carboxamide
CID 8833270
1-(2-benzoylphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17255689
1-[(2-thiophen-3-ylacetyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 9112447
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
4-oxo-N-(4-sulfanylphenyl)chromene-3-carboxamide
CID 155566561
1-(3-chlorophenyl)-3-[[4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carbonyl]amino]thiourea
CID 56931558
2-bromo-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1048167
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
N-[2-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 1278699

Frequently Asked Questions

What is the IUPAC name of 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea (CID 2445541) is 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is O=C(NNC(=S)Nc1ccccc1C(F)(F)F)c1coc2ccccc2c1=O.
What is the InChIKey of 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OOWQSEHADHTSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N3O3S/c19-18(20,21)12-6-2-3-7-13(12)22-17(28)24-23-16(26)11-9-27-14-8-4-1-5-10(14)15(11)25/h1-9H,(H,23,26)(H2,22,24,28).
What are the key properties of 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea?
1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 407.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-oxochromene-3-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 2445541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).