1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea

C16H17FN2O2S — CID 19687302

IUPAC1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1OC
InChIInChI=1S/C16H17FN2O2S/c1-10-4-5-11(17)8-13(10)19-16(22)18-12-6-7-14(20-2)15(9-12)21-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyZLZBQKXOZNAIND-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.96
Rot. Bonds4

About 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea

1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea (PubChem CID 19687302) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
PubChem CID19687302
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1OC
InChIInChI=1S/C16H17FN2O2S/c1-10-4-5-11(17)8-13(10)19-16(22)18-12-6-7-14(20-2)15(9-12)21-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyZLZBQKXOZNAIND-UHFFFAOYSA-N
XLogP3.96
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.96
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-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(5-fluoro-2-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53489169
dimethyl 5-[(5-fluoro-2-methylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489159
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
1-[(Z)-(2,4-difluorophenyl)methylideneamino]-3-(3,4-dimethoxyphenyl)thiourea
CID 6288766
1-(5-fluoro-2-methylphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53365215
1-(2-chloro-5-fluorophenyl)-3-(3-chloro-4-methylphenyl)thiourea
CID 53489418
1-(3,4-dimethoxyphenyl)-3-(2-ethoxyphenyl)thiourea
CID 971987
1-(4-chloro-2-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 46924150
1-(2,4-difluorophenyl)-3-(3,4,5-trimethoxyphenyl)thiourea
CID 19678005
1-(3,4-dimethoxyphenyl)-3-[(3-fluorophenyl)methylideneamino]thiourea
CID 4241730

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea (CID 19687302) is 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea is COc1ccc(NC(=S)Nc2cc(F)ccc2C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea?
The InChIKey is ZLZBQKXOZNAIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-10-4-5-11(17)8-13(10)19-16(22)18-12-6-7-14(20-2)15(9-12)21-3/h4-9H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea?
1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea has a molecular weight of 320.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-(5-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 19687302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).