1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea

C13H9F5N4O2S2 — CID 11441308

IUPAC1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H9F5N4O2S2/c14-7-8(15)10(17)12(11(18)9(7)16)21-22-13(25)20-5-1-3-6(4-2-5)26(19,23)24/h1-4,21H,(H2,19,23,24)(H2,20,22,25)
InChIKeyVPQCNGWOFGWYOE-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.34
Rot. Bonds4

About 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea

1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 11441308) has the molecular formula C13H9F5N4O2S2 and a molecular weight of 412.37 g/mol. Its IUPAC name is 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea
PubChem CID11441308
Molecular FormulaC13H9F5N4O2S2
Molecular Weight412.37 g/mol
Exact Mass412.01
IUPAC Name1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)NNc2c(F)c(F)c(F)c(F)c2F)cc1
InChIInChI=1S/C13H9F5N4O2S2/c14-7-8(15)10(17)12(11(18)9(7)16)21-22-13(25)20-5-1-3-6(4-2-5)26(19,23)24/h1-4,21H,(H2,19,23,24)(H2,20,22,25)
InChIKeyVPQCNGWOFGWYOE-UHFFFAOYSA-N
XLogP2.34
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'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-sulfamoylanilino)thiourea
CID 2826112
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
[4-[(2,3,4,5,6-pentafluorophenyl)carbamothioylamino]phenyl]sulfamic acid
CID 89416726
1-(2-methylsulfanylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2207406
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(4-sulfamoylphenyl)thiourea
CID 2210659
1-(4-sulfamoylphenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 17299540
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-(3-chloro-4-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 2212502
1-pentan-2-yl-3-(4-sulfamoylphenyl)thiourea
CID 19652353
N-(4-sulfamoylphenyl)piperidine-1-carbothioamide
CID 19653686
1-(4-methylsulfonylanilino)-3-phenylthiourea
CID 71897108

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea (CID 11441308) is 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)NNc2c(F)c(F)c(F)c(F)c2F)cc1.
What is the InChIKey of 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is VPQCNGWOFGWYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F5N4O2S2/c14-7-8(15)10(17)12(11(18)9(7)16)21-22-13(25)20-5-1-3-6(4-2-5)26(19,23)24/h1-4,21H,(H2,19,23,24)(H2,20,22,25).
What are the key properties of 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea?
1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 412.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5,6-pentafluoroanilino)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 11441308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).