1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea

C14H12F2N2O2S2 — CID 53488936

IUPAC1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
SMILESCS(=O)(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H12F2N2O2S2/c1-22(19,20)13-4-2-11(3-5-13)17-14(21)18-12-7-9(15)6-10(16)8-12/h2-8H,1H3,(H2,17,18,21)
InChIKeyPIVPYGLKZARMDO-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.18
Rot. Bonds3

About 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea

1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea (PubChem CID 53488936) has the molecular formula C14H12F2N2O2S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
PubChem CID53488936
Molecular FormulaC14H12F2N2O2S2
Molecular Weight342.39 g/mol
Exact Mass342.03
IUPAC Name1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
SMILESCS(=O)(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1
InChIInChI=1S/C14H12F2N2O2S2/c1-22(19,20)13-4-2-11(3-5-13)17-14(21)18-12-7-9(15)6-10(16)8-12/h2-8H,1H3,(H2,17,18,21)
InChIKeyPIVPYGLKZARMDO-UHFFFAOYSA-N
XLogP3.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
4-[(3,5-difluorophenyl)carbamothioylamino]benzamide
CID 53488879
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108
1-(4-butylphenyl)-3-(3,5-difluorophenyl)thiourea
CID 53488849
N-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylacetamide
CID 25044330
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-dodecyl-3-(4-methylsulfonylphenyl)thiourea
CID 122437166
3-methyl-N-[(4-methylsulfonylphenyl)carbamothioyl]benzamide
CID 89089600
1-(1-methoxypropan-2-yl)-3-(4-methylsulfonylphenyl)thiourea
CID 116507292
N-[4-[(3,5-difluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
CID 53488888
1-(4-methylphenyl)-3-[1-(4-methylsulfonylphenyl)ethyl]thiourea
CID 78690468
diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
CID 5079682

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea (CID 53488936) is 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea is CS(=O)(=O)c1ccc(NC(=S)Nc2cc(F)cc(F)c2)cc1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea?
The InChIKey is PIVPYGLKZARMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S2/c1-22(19,20)13-4-2-11(3-5-13)17-14(21)18-12-7-9(15)6-10(16)8-12/h2-8H,1H3,(H2,17,18,21).
What are the key properties of 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea?
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea has a molecular weight of 342.39 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea is sourced from PubChem (CID 53488936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).