potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate

C10H11KN4O5S — CID 88779884

IUPACpotassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate
SMILESN#CC(C(N)=O)=C(N)Nc1ccc(S(=O)(=O)[O-])cc1.O.[K+]
InChIInChI=1S/C10H10N4O4S.K.H2O/c11-5-8(10(13)15)9(12)14-6-1-3-7(4-2-6)19(16,17)18;;/h1-4,14H,12H2,(H2,13,15)(H,16,17,18);;1H2/q;+1;/p-1
InChIKeyIUNBJDBUVIZFLJ-UHFFFAOYSA-M
MW338.39 g/mol
LogP-4.64
Rot. Bonds4

About potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate

potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate (PubChem CID 88779884) has the molecular formula C10H11KN4O5S and a molecular weight of 338.39 g/mol. Its IUPAC name is potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate.

Molecular Properties

Compound Namepotassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate
PubChem CID88779884
Molecular FormulaC10H11KN4O5S
Molecular Weight338.39 g/mol
Exact Mass338.01
IUPAC Namepotassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate
SMILESN#CC(C(N)=O)=C(N)Nc1ccc(S(=O)(=O)[O-])cc1.O.[K+]
InChIInChI=1S/C10H10N4O4S.K.H2O/c11-5-8(10(13)15)9(12)14-6-1-3-7(4-2-6)19(16,17)18;;/h1-4,14H,12H2,(H2,13,15)(H,16,17,18);;1H2/q;+1;/p-1
InChIKeyIUNBJDBUVIZFLJ-UHFFFAOYSA-M
XLogP-4.64
TPSA193.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-4.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-3-(4-chloroanilino)-2-cyanoprop-2-enamide
CID 70560556
potassium 4-(carbamothioylamino)benzenesulfonate
CID 119026270
potassium;4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid;hydride
CID 173442227
4-[(1-amino-2,2-dicyanoethenyl)amino]benzenesulfonic acid
CID 88780104
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
potassium 4-(2-sulfanylpropanoylamino)benzenesulfonate
CID 88792537
sodium 4-[(2-bromoacetyl)amino]benzenesulfonate
CID 20688392
3-anilino-2-cyano-3-methylsulfanylprop-2-enamide
CID 71334604
trisodium;4-[[3-(phenylcarbamoyl)-5-[(4-sulfonatophenyl)carbamoyl]benzoyl]amino]benzenesulfonate
CID 59078010
(Z)-3-anilino-2-cyano-3-(dimethylamino)prop-2-enamide
CID 13133245
Sodium 4-sulfophenylurea
CID 87590877
(Z)-2-cyano-3-cyclopropyl-3-hydroxy-N-(4-methylsulfonylphenyl)prop-2-enamide
CID 54690645

Frequently Asked Questions

What is the IUPAC name of potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate?
The IUPAC name of potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate (CID 88779884) is potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate.
What is the SMILES notation for potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate?
The canonical SMILES for potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate is N#CC(C(N)=O)=C(N)Nc1ccc(S(=O)(=O)[O-])cc1.O.[K+].
What is the InChIKey of potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate?
The InChIKey is IUNBJDBUVIZFLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O4S.K.H2O/c11-5-8(10(13)15)9(12)14-6-1-3-7(4-2-6)19(16,17)18;;/h1-4,14H,12H2,(H2,13,15)(H,16,17,18);;1H2/q;+1;/p-1.
What are the key properties of potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate?
potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate has a molecular weight of 338.39 g/mol, XLogP of -4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;4-[(1,3-diamino-2-cyano-3-oxoprop-1-enyl)amino]benzenesulfonate;hydrate is sourced from PubChem (CID 88779884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).