1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

C14H13FN4O3S2 — CID 122179667

IUPAC1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C14H13FN4O3S2/c15-9-2-1-3-11(8-9)17-13(20)19-14(23)18-10-4-6-12(7-5-10)24(16,21)22/h1-8H,(H2,16,21,22)(H3,17,18,19,20,23)
InChIKeyGTUPDOVRYRMMBW-UHFFFAOYSA-N
MW368.42 g/mol
LogP1.99
Rot. Bonds3

About 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea

1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (PubChem CID 122179667) has the molecular formula C14H13FN4O3S2 and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
PubChem CID122179667
Molecular FormulaC14H13FN4O3S2
Molecular Weight368.42 g/mol
Exact Mass368.04
IUPAC Name1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea
SMILESNS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C14H13FN4O3S2/c15-9-2-1-3-11(8-9)17-13(20)19-14(23)18-10-4-6-12(7-5-10)24(16,21)22/h1-8H,(H2,16,21,22)(H3,17,18,19,20,23)
InChIKeyGTUPDOVRYRMMBW-UHFFFAOYSA-N
XLogP1.99
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Slc-0111
CID 310360
3-(3-Phenyl-ureido)-benzenesulfonamide
CID 2812287
4-[(Anilinocarbonyl)amino]benzenesulfonamide
CID 306924
4-({[4-(Trifluoromethyl)anilino]carbonyl}amino)benzenesulfonamide
CID 2813478
1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
Amidapsone
CID 66267
(4-Sulfamoylphenyl)thiourea
CID 716519
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-{[(Pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 11245996
1-(4-(Methylsulfonyl)phenyl)-3-phenylurea
CID 44447099
1-(4-Aminophenyl)-3-(4-sulfamoylphenyl)urea
CID 43468983
1-(2,6-Difluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836511

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea (CID 122179667) is 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is NS(=O)(=O)c1ccc(NC(=S)NC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
The InChIKey is GTUPDOVRYRMMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4O3S2/c15-9-2-1-3-11(8-9)17-13(20)19-14(23)18-10-4-6-12(7-5-10)24(16,21)22/h1-8H,(H2,16,21,22)(H3,17,18,19,20,23).
What are the key properties of 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea?
1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea has a molecular weight of 368.42 g/mol, XLogP of 1.99, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[(4-sulfamoylphenyl)carbamothioyl]urea is sourced from PubChem (CID 122179667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).