1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea

C12H11F7N2OS2 — CID 175407445

IUPAC1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea
SMILESCc1cc(F)c(NC(=S)NC(F)C(F)F)cc1S(=O)C(F)C(F)F
InChIInChI=1S/C12H11F7N2OS2/c1-4-2-5(13)6(20-12(23)21-10(18)8(14)15)3-7(4)24(22)11(19)9(16)17/h2-3,8-11H,1H3,(H2,20,21,23)
InChIKeyHLINYTWAURHTSQ-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.65
Rot. Bonds6

About 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea

1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea (PubChem CID 175407445) has the molecular formula C12H11F7N2OS2 and a molecular weight of 396.35 g/mol. Its IUPAC name is 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea
PubChem CID175407445
Molecular FormulaC12H11F7N2OS2
Molecular Weight396.35 g/mol
Exact Mass396.02
IUPAC Name1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea
SMILESCc1cc(F)c(NC(=S)NC(F)C(F)F)cc1S(=O)C(F)C(F)F
InChIInChI=1S/C12H11F7N2OS2/c1-4-2-5(13)6(20-12(23)21-10(18)8(14)15)3-7(4)24(22)11(19)9(16)17/h2-3,8-11H,1H3,(H2,20,21,23)
InChIKeyHLINYTWAURHTSQ-UHFFFAOYSA-N
XLogP3.65
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-N-[2-fluoro-4-methyl-5-(2,2,2-trifluoroethylsulfinyl)phenyl]-N'-methylethanimidamide
CID 134569805
1-(2-chloroethyl)-3-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]thiourea
CID 175407408
N-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfanyl)phenyl]acetamide
CID 175504026
1-(2,5-difluorophenyl)-3-methylthiourea
CID 8668955
1-carbamothioyl-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586162
5-(2,5-difluoro-4-methylanilino)-5-oxopentanoic acid
CID 103584588
(2-fluoro-5-methoxy-4-methylphenyl)thiourea
CID 169358639
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(4-bromo-2-fluorophenyl)-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 133215384
1-(4-bromo-2-fluorophenyl)-3-[(1R)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 100670401
N-(4,5-difluoro-2-methylphenyl)propanamide
CID 154643466
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea (CID 175407445) is 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea is Cc1cc(F)c(NC(=S)NC(F)C(F)F)cc1S(=O)C(F)C(F)F.
What is the InChIKey of 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea?
The InChIKey is HLINYTWAURHTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F7N2OS2/c1-4-2-5(13)6(20-12(23)21-10(18)8(14)15)3-7(4)24(22)11(19)9(16)17/h2-3,8-11H,1H3,(H2,20,21,23).
What are the key properties of 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea?
1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea has a molecular weight of 396.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-methyl-5-(1,2,2-trifluoroethylsulfinyl)phenyl]-3-(1,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 175407445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).