1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea

C15H14ClFN2O2S — CID 972689

IUPAC1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-9-3-5-12(17)11(16)7-9/h3-8H,1-2H3,(H2,18,19,22)
InChIKeyFSZIZDJNVRATMG-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.31
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea

1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 972689) has the molecular formula C15H14ClFN2O2S and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID972689
Molecular FormulaC15H14ClFN2O2S
Molecular Weight340.81 g/mol
Exact Mass340.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-9-3-5-12(17)11(16)7-9/h3-8H,1-2H3,(H2,18,19,22)
InChIKeyFSZIZDJNVRATMG-UHFFFAOYSA-N
XLogP4.31
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 53489315
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-(5-chloro-2-methoxyphenyl)-3-(4-chloro-3-methylphenyl)thiourea
CID 53489208
1-(3-chloro-4-fluorophenyl)-3-[(1R)-1-(4-methoxyphenyl)ethyl]thiourea
CID 42645364
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,5-dimethoxyphenyl)thiourea
CID 21178788
1-(5-chloro-2-methoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 5197935
N-(3-chloro-4-fluorophenyl)-2,4-dimethoxybenzamide
CID 4674672
1-(5-chloro-2,4-dimethoxyphenyl)-3-(4-chlorophenyl)thiourea
CID 19676032
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
2-(3-chloro-4-fluorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 78760166

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea (CID 972689) is 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)Nc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is FSZIZDJNVRATMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-9-3-5-12(17)11(16)7-9/h3-8H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea has a molecular weight of 340.81 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 972689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).