1,3-bis(4-fluoro-3-methylphenyl)thiourea

C15H14F2N2S — CID 53365062

IUPAC1,3-bis(4-fluoro-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C15H14F2N2S/c1-9-7-11(3-5-13(9)16)18-15(20)19-12-4-6-14(17)10(2)8-12/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyLBLRXCWULUGASE-UHFFFAOYSA-N
MW292.35 g/mol
LogP4.39
Rot. Bonds2

About 1,3-bis(4-fluoro-3-methylphenyl)thiourea

1,3-bis(4-fluoro-3-methylphenyl)thiourea (PubChem CID 53365062) has the molecular formula C15H14F2N2S and a molecular weight of 292.35 g/mol. Its IUPAC name is 1,3-bis(4-fluoro-3-methylphenyl)thiourea.

Molecular Properties

Compound Name1,3-bis(4-fluoro-3-methylphenyl)thiourea
PubChem CID53365062
Molecular FormulaC15H14F2N2S
Molecular Weight292.35 g/mol
Exact Mass292.08
IUPAC Name1,3-bis(4-fluoro-3-methylphenyl)thiourea
SMILESCc1cc(NC(=S)Nc2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C15H14F2N2S/c1-9-7-11(3-5-13(9)16)18-15(20)19-12-4-6-14(17)10(2)8-12/h3-8H,1-2H3,(H2,18,19,20)
InChIKeyLBLRXCWULUGASE-UHFFFAOYSA-N
XLogP4.39
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.39
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-fluoro-3-methylphenyl)-3-(4-methylphenyl)thiourea
CID 53488583
1-(4-fluoro-3-methylphenyl)-3-(4-iodophenyl)thiourea
CID 53365050
1-ethyl-3-(4-fluoro-3-methylphenyl)thiourea
CID 115610649
1-(3,5-dimethoxyphenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365022
1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-(4-fluoro-3-methylphenyl)-3-(4-phenoxyphenyl)thiourea
CID 53488596
methyl 4-[(4-fluoro-3-methylphenyl)carbamothioylamino]benzoate
CID 53365035
1-(2-chloro-5-fluorophenyl)-3-(4-fluoro-3-methylphenyl)thiourea
CID 53365051
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline
CID 142248112
1-(3,4-dimethylphenyl)-3-(2-fluorophenyl)thiourea
CID 977185
4-fluoro-3-methyl-N-prop-1-en-2-ylaniline;molecular hydrogen
CID 145121367
N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-fluoro-3-methylphenyl)thiourea?
The IUPAC name of 1,3-bis(4-fluoro-3-methylphenyl)thiourea (CID 53365062) is 1,3-bis(4-fluoro-3-methylphenyl)thiourea.
What is the SMILES notation for 1,3-bis(4-fluoro-3-methylphenyl)thiourea?
The canonical SMILES for 1,3-bis(4-fluoro-3-methylphenyl)thiourea is Cc1cc(NC(=S)Nc2ccc(F)c(C)c2)ccc1F.
What is the InChIKey of 1,3-bis(4-fluoro-3-methylphenyl)thiourea?
The InChIKey is LBLRXCWULUGASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2S/c1-9-7-11(3-5-13(9)16)18-15(20)19-12-4-6-14(17)10(2)8-12/h3-8H,1-2H3,(H2,18,19,20).
What are the key properties of 1,3-bis(4-fluoro-3-methylphenyl)thiourea?
1,3-bis(4-fluoro-3-methylphenyl)thiourea has a molecular weight of 292.35 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-fluoro-3-methylphenyl)thiourea is sourced from PubChem (CID 53365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).