3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid

C6H14N4O2S — CID 118493111

IUPAC3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
SMILESNCCSN/C(N)=N/CCC(=O)O
InChIInChI=1S/C6H14N4O2S/c7-2-4-13-10-6(8)9-3-1-5(11)12/h1-4,7H2,(H,11,12)(H3,8,9,10)
InChIKeyHZFFLOJPGQDIGW-UHFFFAOYSA-N
MW206.27 g/mol
LogP-1.03
Rot. Bonds6

About 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid

3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid (PubChem CID 118493111) has the molecular formula C6H14N4O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
PubChem CID118493111
Molecular FormulaC6H14N4O2S
Molecular Weight206.27 g/mol
Exact Mass206.08
IUPAC Name3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid
SMILESNCCSN/C(N)=N/CCC(=O)O
InChIInChI=1S/C6H14N4O2S/c7-2-4-13-10-6(8)9-3-1-5(11)12/h1-4,7H2,(H,11,12)(H3,8,9,10)
InChIKeyHZFFLOJPGQDIGW-UHFFFAOYSA-N
XLogP-1.03
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxybut-3-enyl)-1-(3-hydroxybut-3-enylsulfanyl)guanidine
CID 156544698
3-[[amino(hydrazinyl)methylidene]amino]propanoic acid
CID 10558754
3-[[amino-(3-carboxypropylsulfanylamino)methylidene]amino]pentanoic acid
CID 156544480
N'-(2-aminoethyl)ethane-1,2-diamine;bis(butanedioic acid)
CID 87573177
3-[(1-amino-2-methylpropylidene)amino]propanoic acid;hydrochloride
CID 174613902
3-(15N)azanyl(113C)propanoic acid
CID 11366951
3-[[1-amino-3-[[3-amino-3-(2-carboxyethylimino)-2-methylpropyl]diazenyl]-2-methylpropylidene]amino]propanoic acid;hydrate
CID 175948850
4-aminooxy-3-(2-carboxyethylimino)-4-oxobutanoic acid
CID 91339210
azane;bis(butanedioic acid);ethane-1,2-diamine
CID 173216605
CID 173009716
CID 173009716
bis(butanedioic acid);ethane-1,2-diamine;zinc
CID 173009719
5-[(N'-propylcarbamimidoyl)amino]pentanoic acid
CID 163528176

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid?
The IUPAC name of 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid (CID 118493111) is 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid?
The canonical SMILES for 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid is NCCSN/C(N)=N/CCC(=O)O.
What is the InChIKey of 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid?
The InChIKey is HZFFLOJPGQDIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2S/c7-2-4-13-10-6(8)9-3-1-5(11)12/h1-4,7H2,(H,11,12)(H3,8,9,10).
What are the key properties of 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid?
3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid has a molecular weight of 206.27 g/mol, XLogP of -1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-(2-aminoethylsulfanylamino)methylidene]amino]propanoic acid is sourced from PubChem (CID 118493111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).