1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

C18H20F2N2S — CID 133218125

IUPAC1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C18H20F2N2S/c1-11(2)16(13-8-5-4-7-12(13)3)21-18(23)22-17-14(19)9-6-10-15(17)20/h4-11,16H,1-3H3,(H2,21,22,23)
InChIKeyUXZIBBWRBFOSFT-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.96
Rot. Bonds4

About 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea

1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (PubChem CID 133218125) has the molecular formula C18H20F2N2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
PubChem CID133218125
Molecular FormulaC18H20F2N2S
Molecular Weight334.44 g/mol
Exact Mass334.13
IUPAC Name1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
SMILESCc1ccccc1C(NC(=S)Nc1c(F)cccc1F)C(C)C
InChIInChI=1S/C18H20F2N2S/c1-11(2)16(13-8-5-4-7-12(13)3)21-18(23)22-17-14(19)9-6-10-15(17)20/h4-11,16H,1-3H3,(H2,21,22,23)
InChIKeyUXZIBBWRBFOSFT-UHFFFAOYSA-N
XLogP4.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.96
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-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218127
1-(3-chloro-4-fluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218118
1-[(1S)-2-methyl-1-(2-methylphenyl)propyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100745592
1-(3-chlorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 133218095
1-(2,5-dimethylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745564
1-(2,6-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)ethyl]thiourea
CID 100647850
1-(4-bromo-3-methylphenyl)-3-[(1R)-2-methyl-1-(2-methylphenyl)propyl]thiourea
CID 100745811
1-(2,6-difluorophenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216411
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
(1S)-N-[1-(2-fluorophenyl)ethyl]-1-(2-methylphenyl)ethanamine
CID 81375681
methyl 4-methyl-3-[[2-methyl-1-(2-methylphenyl)propyl]carbamothioylamino]benzoate
CID 133218117
1-[(1R)-1-(2,4-dimethylphenyl)-2-methylpropyl]-3-(3-fluorophenyl)thiourea
CID 100746704

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The IUPAC name of 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea (CID 133218125) is 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea.
What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The canonical SMILES for 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is Cc1ccccc1C(NC(=S)Nc1c(F)cccc1F)C(C)C.
What is the InChIKey of 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
The InChIKey is UXZIBBWRBFOSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2S/c1-11(2)16(13-8-5-4-7-12(13)3)21-18(23)22-17-14(19)9-6-10-15(17)20/h4-11,16H,1-3H3,(H2,21,22,23).
What are the key properties of 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea?
1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea has a molecular weight of 334.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-3-[2-methyl-1-(2-methylphenyl)propyl]thiourea is sourced from PubChem (CID 133218125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).