sodium 2,4-bis[amino(carbamoyl)amino]benzoate

C9H11N6NaO4 — CID 174464352

IUPACsodium 2,4-bis[amino(carbamoyl)amino]benzoate
SMILESNC(=O)N(N)c1ccc(C(=O)[O-])c(N(N)C(N)=O)c1.[Na+]
InChIInChI=1S/C9H12N6O4.Na/c10-8(18)14(12)4-1-2-5(7(16)17)6(3-4)15(13)9(11)19;/h1-3H,12-13H2,(H2,10,18)(H2,11,19)(H,16,17);/q;+1/p-1
InChIKeyVEUNTVHLJHUZBO-UHFFFAOYSA-M
MW290.22 g/mol
LogP-5.43
Rot. Bonds3

About sodium 2,4-bis[amino(carbamoyl)amino]benzoate

sodium 2,4-bis[amino(carbamoyl)amino]benzoate (PubChem CID 174464352) has the molecular formula C9H11N6NaO4 and a molecular weight of 290.22 g/mol. Its IUPAC name is sodium 2,4-bis[amino(carbamoyl)amino]benzoate.

Molecular Properties

Compound Namesodium 2,4-bis[amino(carbamoyl)amino]benzoate
PubChem CID174464352
Molecular FormulaC9H11N6NaO4
Molecular Weight290.22 g/mol
Exact Mass290.07
IUPAC Namesodium 2,4-bis[amino(carbamoyl)amino]benzoate
SMILESNC(=O)N(N)c1ccc(C(=O)[O-])c(N(N)C(N)=O)c1.[Na+]
InChIInChI=1S/C9H12N6O4.Na/c10-8(18)14(12)4-1-2-5(7(16)17)6(3-4)15(13)9(11)19;/h1-3H,12-13H2,(H2,10,18)(H2,11,19)(H,16,17);/q;+1/p-1
InChIKeyVEUNTVHLJHUZBO-UHFFFAOYSA-M
XLogP-5.43
TPSA184.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 5-5.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-1-[3-[amino(carbamoyl)amino]-4-(aminomethyl)phenyl]urea
CID 174424955
1-amino-1-[3-[amino(carbamoyl)amino]-4-dodecoxyphenyl]urea
CID 174815239
1-amino-1-[4-[2-[4-[amino(carbamoyl)amino]phenyl]ethenyl]phenyl]urea
CID 174853943
2-amino-4-(dihydroxyamino)benzoate
CID 163163035
2-[amino(carbamoyl)amino]-5-[4-[amino(carbamoyl)amino]-3-carboxyphenyl]benzoic acid
CID 174797193
4,6-dioxidobenzene-1,3-dicarboxylate
CID 140752440
1-amino-1-[3-[amino(carbamoyl)amino]-2-ethylphenyl]urea
CID 174278536
tetraazanium;benzene-1,2,4,5-tetracarboxylate;dihydrate
CID 139073121
4-(N-carbamoyl-5-chloro-2-phenoxyanilino)-2-ethylbenzoate
CID 21147096
1-amino-1-[2-[amino(carbamoyl)amino]-6-methyl-4-pyridinyl]urea
CID 174812539
sodium 2,4,5-tricarboxybenzoate
CID 100958061
disodium;2-carbamoyl-5-[3-carboxylato-4-(methylcarbamoyl)phenyl]benzoate
CID 20781537

Frequently Asked Questions

What is the IUPAC name of sodium 2,4-bis[amino(carbamoyl)amino]benzoate?
The IUPAC name of sodium 2,4-bis[amino(carbamoyl)amino]benzoate (CID 174464352) is sodium 2,4-bis[amino(carbamoyl)amino]benzoate.
What is the SMILES notation for sodium 2,4-bis[amino(carbamoyl)amino]benzoate?
The canonical SMILES for sodium 2,4-bis[amino(carbamoyl)amino]benzoate is NC(=O)N(N)c1ccc(C(=O)[O-])c(N(N)C(N)=O)c1.[Na+].
What is the InChIKey of sodium 2,4-bis[amino(carbamoyl)amino]benzoate?
The InChIKey is VEUNTVHLJHUZBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12N6O4.Na/c10-8(18)14(12)4-1-2-5(7(16)17)6(3-4)15(13)9(11)19;/h1-3H,12-13H2,(H2,10,18)(H2,11,19)(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2,4-bis[amino(carbamoyl)amino]benzoate?
sodium 2,4-bis[amino(carbamoyl)amino]benzoate has a molecular weight of 290.22 g/mol, XLogP of -5.43, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,4-bis[amino(carbamoyl)amino]benzoate is sourced from PubChem (CID 174464352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).