1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea

C15H15FN2S2 — CID 53364887

IUPAC1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(F)c2C)c1
InChIInChI=1S/C15H15FN2S2/c1-10-13(16)7-4-8-14(10)18-15(19)17-11-5-3-6-12(9-11)20-2/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyJKDVBYQDIJVVBB-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.66
Rot. Bonds3

About 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53364887) has the molecular formula C15H15FN2S2 and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53364887
Molecular FormulaC15H15FN2S2
Molecular Weight306.43 g/mol
Exact Mass306.07
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cccc(F)c2C)c1
InChIInChI=1S/C15H15FN2S2/c1-10-13(16)7-4-8-14(10)18-15(19)17-11-5-3-6-12(9-11)20-2/h3-9H,1-2H3,(H2,17,18,19)
InChIKeyJKDVBYQDIJVVBB-UHFFFAOYSA-N
XLogP4.66
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488867
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 53364887) is 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2cccc(F)c2C)c1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is JKDVBYQDIJVVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2S2/c1-10-13(16)7-4-8-14(10)18-15(19)17-11-5-3-6-12(9-11)20-2/h3-9H,1-2H3,(H2,17,18,19).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 306.43 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53364887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).