1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea

C15H15FN2S — CID 977185

IUPAC1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2F)cc1C
InChIInChI=1S/C15H15FN2S/c1-10-7-8-12(9-11(10)2)17-15(19)18-14-6-4-3-5-13(14)16/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyVTPHJQVOKHJDQP-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.25
Rot. Bonds2

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

1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea (PubChem CID 977185) has the molecular formula C15H15FN2S and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
PubChem CID977185
Molecular FormulaC15H15FN2S
Molecular Weight274.36 g/mol
Exact Mass274.09
IUPAC Name1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
SMILESCc1ccc(NC(=S)Nc2ccccc2F)cc1C
InChIInChI=1S/C15H15FN2S/c1-10-7-8-12(9-11(10)2)17-15(19)18-14-6-4-3-5-13(14)16/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyVTPHJQVOKHJDQP-UHFFFAOYSA-N
XLogP4.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethylphenyl)-3-phenylthiourea
CID 837227
1-(5-fluoro-2-methylphenyl)-3-(2-fluorophenyl)thiourea
CID 19687280
1-(3,4-dimethylphenyl)-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 23960305
1-[3-(diethylsulfamoyl)-4-methylphenyl]-3-(2-fluorophenyl)thiourea
CID 5010403
1,3-bis(4-fluoro-3-methylphenyl)thiourea
CID 53365062
N-[(3,4-dimethylphenyl)carbamothioyl]-2-fluorobenzamide
CID 881377
1-(2-fluorophenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53365175
1-[2-methyl-5-(phenylcarbamothioylamino)phenyl]-3-phenylthiourea
CID 3654028
2-(3,4-dimethylanilino)-N-(2-fluorophenyl)propanamide
CID 51167745
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1-(3-fluoro-4-methylphenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 53489176
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea (CID 977185) is 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea is Cc1ccc(NC(=S)Nc2ccccc2F)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea?
The InChIKey is VTPHJQVOKHJDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S/c1-10-7-8-12(9-11(10)2)17-15(19)18-14-6-4-3-5-13(14)16/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea?
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea has a molecular weight of 274.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 977185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).