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

C15H14ClFN2O2S — CID 53489315

IUPAC1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-12-5-3-9(17)7-11(12)16/h3-8H,1-2H3,(H2,18,19,22)
InChIKeySOGRFASXMDXYLP-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.31
Rot. Bonds4

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

1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea (PubChem CID 53489315) has the molecular formula C15H14ClFN2O2S and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
PubChem CID53489315
Molecular FormulaC15H14ClFN2O2S
Molecular Weight340.81 g/mol
Exact Mass340.04
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
SMILESCOc1ccc(OC)c(NC(=S)Nc2ccc(F)cc2Cl)c1
InChIInChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-12-5-3-9(17)7-11(12)16/h3-8H,1-2H3,(H2,18,19,22)
InChIKeySOGRFASXMDXYLP-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-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(3-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 972689
N-[(2,5-dimethoxyphenyl)carbamothioyl]-4-fluorobenzamide
CID 924135
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
N-[(2-chloro-5-fluorophenyl)methyl]-2,5-dimethoxyaniline
CID 102615378
1-[(2-chloro-4-fluorophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)thiourea
CID 3687163
1-(2,5-dimethoxyphenyl)-3-pyridin-4-ylthiourea
CID 19655598
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-(2-chloro-4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 53489241
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 18777215
(2-chloro-4-fluorophenyl)thiourea
CID 28888219
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea (CID 53489315) is 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea is COc1ccc(OC)c(NC(=S)Nc2ccc(F)cc2Cl)c1.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
The InChIKey is SOGRFASXMDXYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2S/c1-20-10-4-6-14(21-2)13(8-10)19-15(22)18-12-5-3-9(17)7-11(12)16/h3-8H,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea?
1-(2-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-(2-chloro-4-fluorophenyl)-3-(2,5-dimethoxyphenyl)thiourea is sourced from PubChem (CID 53489315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).