[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid

C13H8F5N3O3S2 — CID 89416726

IUPAC[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(NC(=S)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5N3O3S2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(25)19-5-1-3-6(4-2-5)21-26(22,23)24/h1-4,21H,(H2,19,20,25)(H,22,23,24)
InChIKeyXZKCCARTAWXGRV-UHFFFAOYSA-N
MW413.35 g/mol
LogP3.41
Rot. Bonds4

About [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid

[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid (PubChem CID 89416726) has the molecular formula C13H8F5N3O3S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid
PubChem CID89416726
Molecular FormulaC13H8F5N3O3S2
Molecular Weight413.35 g/mol
Exact Mass412.99
IUPAC Name[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid
SMILESO=S(=O)(O)Nc1ccc(NC(=S)Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H8F5N3O3S2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(25)19-5-1-3-6(4-2-5)21-26(22,23)24/h1-4,21H,(H2,19,20,25)(H,22,23,24)
InChIKeyXZKCCARTAWXGRV-UHFFFAOYSA-N
XLogP3.41
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.35
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea
CID 11441308
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
N-[4-[(2,3,4,5,6-pentafluorophenyl)sulfamoyl]phenyl]acetamide
CID 5193248
phenylsulfamic acid
CID 160771078
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236
1-(4-fluorophenyl)-3-(2,4,6-trimethylphenyl)thiourea
CID 3624960
N-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylacetamide
CID 25044330
diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
CID 5079682
1-(2,4-difluorophenyl)-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 25237672
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
1-(4-fluorophenyl)-3-[4-[[4-[(4-fluorophenyl)carbamothioylamino]-3,5-dimethylphenyl]methyl]-2,6-dimethylphenyl]thiourea
CID 20787802

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid?
The IUPAC name of [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid (CID 89416726) is [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid.
What is the SMILES notation for [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid?
The canonical SMILES for [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid is O=S(=O)(O)Nc1ccc(NC(=S)Nc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid?
The InChIKey is XZKCCARTAWXGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3O3S2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(25)19-5-1-3-6(4-2-5)21-26(22,23)24/h1-4,21H,(H2,19,20,25)(H,22,23,24).
What are the key properties of [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid?
[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid has a molecular weight of 413.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid is sourced from PubChem (CID 89416726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).