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

C16H17FN2O2S — CID 53365022

IUPAC1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(F)c(C)c2)cc(OC)c1
InChIInChI=1S/C16H17FN2O2S/c1-10-6-11(4-5-15(10)17)18-16(22)19-12-7-13(20-2)9-14(8-12)21-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyOMTQQAXTXIJBLC-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.96
Rot. Bonds4

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

1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea (PubChem CID 53365022) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
PubChem CID53365022
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
SMILESCOc1cc(NC(=S)Nc2ccc(F)c(C)c2)cc(OC)c1
InChIInChI=1S/C16H17FN2O2S/c1-10-6-11(4-5-15(10)17)18-16(22)19-12-7-13(20-2)9-14(8-12)21-3/h4-9H,1-3H3,(H2,18,19,22)
InChIKeyOMTQQAXTXIJBLC-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-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
1-(4-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
1-(4-fluoro-3-methylphenyl)-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 123526683
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-(4-iodo-3-methylphenyl)-3-(3-methoxyphenyl)thiourea
CID 23793872
1-(3,5-dimethoxyphenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 19685989

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea (CID 53365022) is 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea is COc1cc(NC(=S)Nc2ccc(F)c(C)c2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea?
The InChIKey is OMTQQAXTXIJBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-10-6-11(4-5-15(10)17)18-16(22)19-12-7-13(20-2)9-14(8-12)21-3/h4-9H,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea?
1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-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-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea is sourced from PubChem (CID 53365022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).