1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

C19H22F2N2S — CID 100746759

IUPAC1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(F)cc2F)C(C)C)c(C)c1
InChIInChI=1S/C19H22F2N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyLJAJLBJWUTUJBF-SFHVURJKSA-N
MW348.46 g/mol
LogP5.27
Rot. Bonds4

About 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea

1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (PubChem CID 100746759) has the molecular formula C19H22F2N2S and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
PubChem CID100746759
Molecular FormulaC19H22F2N2S
Molecular Weight348.46 g/mol
Exact Mass348.15
IUPAC Name1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
SMILESCc1ccc([C@@H](NC(=S)Nc2ccc(F)cc2F)C(C)C)c(C)c1
InChIInChI=1S/C19H22F2N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24)/t18-/m0/s1
InChIKeyLJAJLBJWUTUJBF-SFHVURJKSA-N
XLogP5.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.46
LogP ≤ 55.27
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-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 133218202
1-(2,4-dimethylphenyl)-3-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746361
1-(2,4-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746365
1-(2,5-dimethylphenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746373
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704
1-(2-chlorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746421
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-methoxyphenyl)thiourea
CID 100746500
1-(3-bromophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746464

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea (CID 100746759) is 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is Cc1ccc([C@@H](NC(=S)Nc2ccc(F)cc2F)C(C)C)c(C)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
The InChIKey is LJAJLBJWUTUJBF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22F2N2S/c1-11(2)18(15-7-5-12(3)9-13(15)4)23-19(24)22-17-8-6-14(20)10-16(17)21/h5-11,18H,1-4H3,(H2,22,23,24)/t18-/m0/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea?
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea has a molecular weight of 348.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea is sourced from PubChem (CID 100746759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).