diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium

C14H15FN5O2S2+ — CID 5079682

IUPACdiaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FN5O2S2/c15-9-1-3-10(4-2-9)18-14(23)19-11-5-7-12(8-6-11)24(21,22)20-13(16)17/h1-8H,(H4,16,17,20)(H2,18,19,23)/p+1
InChIKeyCUCLXMXIBGJMCS-UHFFFAOYSA-O
MW368.44 g/mol
LogP-0.32
Rot. Bonds4

About diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium

diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium (PubChem CID 5079682) has the molecular formula C14H15FN5O2S2+ and a molecular weight of 368.44 g/mol. Its IUPAC name is diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium.

Molecular Properties

Compound Namediaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
PubChem CID5079682
Molecular FormulaC14H15FN5O2S2+
Molecular Weight368.44 g/mol
Exact Mass368.06
IUPAC Namediaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium
SMILESNC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C14H14FN5O2S2/c15-9-1-3-10(4-2-9)18-14(23)19-11-5-7-12(8-6-11)24(21,22)20-13(16)17/h1-8H,(H4,16,17,20)(H2,18,19,23)/p+1
InChIKeyCUCLXMXIBGJMCS-UHFFFAOYSA-O
XLogP-0.32
TPSA124.21 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 5-0.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-chlorobenzoyl)carbamothioylamino]phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7304437
N-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylacetamide
CID 25044330
2-[[4-(diaminomethylideneazaniumylsulfonyl)phenyl]carbamoyl]benzoate
CID 5084186
1-(carbamothioylamino)-3-(4-fluorophenyl)thiourea
CID 681193
[4-(benzenesulfonamido)phenyl]sulfonyl-(diaminomethylidene)azanium
CID 7048923
1-(3,5-difluorophenyl)-3-(4-methylsulfonylphenyl)thiourea
CID 53488936
1-(3-fluoro-5-methylphenyl)-3-(4-sulfamoylphenyl)thiourea
CID 89171275
2-[(4-fluorophenyl)carbamothioylamino]benzamide
CID 969266
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
N-(4-fluorophenyl)-N'-(4-sulfamoylphenyl)oxamide
CID 108508654
1-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 5053889
1-(4-fluorophenyl)-3-[[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoacetyl]amino]thiourea
CID 18270236

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium?
The IUPAC name of diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium (CID 5079682) is diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium.
What is the SMILES notation for diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium?
The canonical SMILES for diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium is NC(N)=[NH+]S(=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1.
What is the InChIKey of diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium?
The InChIKey is CUCLXMXIBGJMCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14FN5O2S2/c15-9-1-3-10(4-2-9)18-14(23)19-11-5-7-12(8-6-11)24(21,22)20-13(16)17/h1-8H,(H4,16,17,20)(H2,18,19,23)/p+1.
What are the key properties of diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium?
diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium has a molecular weight of 368.44 g/mol, XLogP of -0.32, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[4-[(4-fluorophenyl)carbamothioylamino]phenyl]sulfonylazanium is sourced from PubChem (CID 5079682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).