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

C16H17FN2S — CID 799729

IUPAC1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1cccc(NC(=S)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C16H17FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyPWJDKZIZLWJIDP-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.93
Rot. Bonds3

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

1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 799729) has the molecular formula C16H17FN2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID799729
Molecular FormulaC16H17FN2S
Molecular Weight288.39 g/mol
Exact Mass288.11
IUPAC Name1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea
SMILESCc1cccc(NC(=S)NCc2ccc(F)cc2)c1C
InChIInChI=1S/C16H17FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20)
InChIKeyPWJDKZIZLWJIDP-UHFFFAOYSA-N
XLogP3.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea (CID 799729) is 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is Cc1cccc(NC(=S)NCc2ccc(F)cc2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is PWJDKZIZLWJIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2S/c1-11-4-3-5-15(12(11)2)19-16(20)18-10-13-6-8-14(17)9-7-13/h3-9H,10H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea?
1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 288.39 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 799729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).