1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea

C14H12F2N2S — CID 53488526

IUPAC1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12F2N2S/c1-9-12(16)3-2-4-13(9)18-14(19)17-11-7-5-10(15)6-8-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyXMJJMOYPSLSLJF-UHFFFAOYSA-N
MW278.33 g/mol
LogP4.08
Rot. Bonds2

About 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea

1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea (PubChem CID 53488526) has the molecular formula C14H12F2N2S and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
PubChem CID53488526
Molecular FormulaC14H12F2N2S
Molecular Weight278.33 g/mol
Exact Mass278.07
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C14H12F2N2S/c1-9-12(16)3-2-4-13(9)18-14(19)17-11-7-5-10(15)6-8-11/h2-8H,1H3,(H2,17,18,19)
InChIKeyXMJJMOYPSLSLJF-UHFFFAOYSA-N
XLogP4.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 54.08
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-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea (CID 53488526) is 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea is Cc1c(F)cccc1NC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
The InChIKey is XMJJMOYPSLSLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S/c1-9-12(16)3-2-4-13(9)18-14(19)17-11-7-5-10(15)6-8-11/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea?
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea has a molecular weight of 278.33 g/mol, XLogP of 4.08, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea is sourced from PubChem (CID 53488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).