1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea

C15H15F2N3OS — CID 7942306

IUPAC1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H15F2N3OS/c1-2-21-12-6-4-11(5-7-12)18-15(22)20-19-14-8-3-10(16)9-13(14)17/h3-9,19H,2H2,1H3,(H2,18,20,22)
InChIKeyPVBAAEUBOVFHJG-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.68
Rot. Bonds5

About 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea

1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea (PubChem CID 7942306) has the molecular formula C15H15F2N3OS and a molecular weight of 323.37 g/mol. Its IUPAC name is 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea
PubChem CID7942306
Molecular FormulaC15H15F2N3OS
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NNc2ccc(F)cc2F)cc1
InChIInChI=1S/C15H15F2N3OS/c1-2-21-12-6-4-11(5-7-12)18-15(22)20-19-14-8-3-10(16)9-13(14)17/h3-9,19H,2H2,1H3,(H2,18,20,22)
InChIKeyPVBAAEUBOVFHJG-UHFFFAOYSA-N
XLogP3.68
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 19648747
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1-(2,4-difluoroanilino)-3-methylthiourea
CID 8657917
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
5-N-(2,4-difluorophenyl)-3-N-(4-ethoxyphenyl)pyridine-3,5-dicarboxamide
CID 109108941
CID 87125510
CID 87125510
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
(E)-N-[(4-ethoxyphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 920816
N-[(4-ethoxyphenyl)carbamothioyl]-3-fluorobenzamide
CID 881380
1-(2,4-dibromo-6-fluorophenyl)-3-(4-ethoxyphenyl)thiourea
CID 19679840

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea (CID 7942306) is 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NNc2ccc(F)cc2F)cc1.
What is the InChIKey of 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is PVBAAEUBOVFHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2N3OS/c1-2-21-12-6-4-11(5-7-12)18-15(22)20-19-14-8-3-10(16)9-13(14)17/h3-9,19H,2H2,1H3,(H2,18,20,22).
What are the key properties of 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea?
1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 323.37 g/mol, XLogP of 3.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoroanilino)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 7942306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).