1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea

C16H17FN2O2S — CID 800365

IUPAC1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C16H17FN2O2S/c1-20-13-7-8-14(15(9-13)21-2)19-16(22)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeySUSQYIFHAUYUAY-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.33
Rot. Bonds5

About 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea

1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 800365) has the molecular formula C16H17FN2O2S and a molecular weight of 320.39 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID800365
Molecular FormulaC16H17FN2O2S
Molecular Weight320.39 g/mol
Exact Mass320.10
IUPAC Name1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCOc1ccc(NC(=S)NCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C16H17FN2O2S/c1-20-13-7-8-14(15(9-13)21-2)19-16(22)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,22)
InChIKeySUSQYIFHAUYUAY-UHFFFAOYSA-N
XLogP3.33
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 800365) is 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea is COc1ccc(NC(=S)NCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is SUSQYIFHAUYUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2S/c1-20-13-7-8-14(15(9-13)21-2)19-16(22)18-10-11-3-5-12(17)6-4-11/h3-9H,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 320.39 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 800365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).