(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium

C5H10N3O2S+ — CID 121378904

IUPAC(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
SMILESCSCCC(N=[N+]=N)C(=O)O
InChIInChI=1S/C5H9N3O2S/c1-11-3-2-4(5(9)10)7-8-6/h4,6H,2-3H2,1H3/p+1
InChIKeyIGDKTEWFWPLGFM-UHFFFAOYSA-O
MW176.22 g/mol
LogP0.74
Rot. Bonds5

About (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium

(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium (PubChem CID 121378904) has the molecular formula C5H10N3O2S+ and a molecular weight of 176.22 g/mol. Its IUPAC name is (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium.

Molecular Properties

Compound Name(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
PubChem CID121378904
Molecular FormulaC5H10N3O2S+
Molecular Weight176.22 g/mol
Exact Mass176.05
IUPAC Name(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
SMILESCSCCC(N=[N+]=N)C(=O)O
InChIInChI=1S/C5H9N3O2S/c1-11-3-2-4(5(9)10)7-8-6/h4,6H,2-3H2,1H3/p+1
InChIKeyIGDKTEWFWPLGFM-UHFFFAOYSA-O
XLogP0.74
TPSA87.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
CID 154929034
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
CID 175004048
CID 175004048
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid;guanidine
CID 157213909
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438

Frequently Asked Questions

What is the IUPAC name of (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium?
The IUPAC name of (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium (CID 121378904) is (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium.
What is the SMILES notation for (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium?
The canonical SMILES for (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium is CSCCC(N=[N+]=N)C(=O)O.
What is the InChIKey of (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium?
The InChIKey is IGDKTEWFWPLGFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H9N3O2S/c1-11-3-2-4(5(9)10)7-8-6/h4,6H,2-3H2,1H3/p+1.
What are the key properties of (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium?
(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium has a molecular weight of 176.22 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium is sourced from PubChem (CID 121378904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).