1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea

C14H14FN3O2S2 — CID 89171275

IUPAC1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCc1cc(F)cc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C14H14FN3O2S2/c1-9-6-10(15)8-12(7-9)18-14(21)17-11-2-4-13(5-3-11)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyARSTZVKKKRYMJD-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.59
Rot. Bonds3

About 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea

1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 89171275) has the molecular formula C14H14FN3O2S2 and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID89171275
Molecular FormulaC14H14FN3O2S2
Molecular Weight339.42 g/mol
Exact Mass339.05
IUPAC Name1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESCc1cc(F)cc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1
InChIInChI=1S/C14H14FN3O2S2/c1-9-6-10(15)8-12(7-9)18-14(21)17-11-2-4-13(5-3-11)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21)
InChIKeyARSTZVKKKRYMJD-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
1-(3,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 904354
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-(3,5-dimethylphenyl)-3-[1-(4-sulfamoylphenyl)ethyl]thiourea
CID 42913270
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
N-(3,5-difluorophenyl)-4-sulfamoylbenzamide
CID 27055023
1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea
CID 11441308
N-[4-[(3-fluoro-5-methylphenyl)sulfamoyl]phenyl]acetamide
CID 97030412
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-[4-[(2-methylphenyl)sulfamoyl]phenyl]-3-(4-sulfamoylphenyl)thiourea
CID 19678782
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-sulfamoylphenyl)thiourea
CID 19677153

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea (CID 89171275) is 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea is Cc1cc(F)cc(NC(=S)Nc2ccc(S(N)(=O)=O)cc2)c1.
What is the InChIKey of 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is ARSTZVKKKRYMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2S2/c1-9-6-10(15)8-12(7-9)18-14(21)17-11-2-4-13(5-3-11)22(16,19)20/h2-8H,1H3,(H2,16,19,20)(H2,17,18,21).
What are the key properties of 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 339.42 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 89171275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).