2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid

C6H11N3O2S — CID 154929034

IUPAC2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(N=C1NN1)C(=O)O
InChIInChI=1S/C6H11N3O2S/c1-12-3-2-4(5(10)11)7-6-8-9-6/h4H,2-3H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyYKCZCJBICLJWBU-UHFFFAOYSA-N
MW189.24 g/mol
LogP-0.34
Rot. Bonds5

About 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid

2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid (PubChem CID 154929034) has the molecular formula C6H11N3O2S and a molecular weight of 189.24 g/mol. Its IUPAC name is 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
PubChem CID154929034
Molecular FormulaC6H11N3O2S
Molecular Weight189.24 g/mol
Exact Mass189.06
IUPAC Name2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid
SMILESCSCCC(N=C1NN1)C(=O)O
InChIInChI=1S/C6H11N3O2S/c1-12-3-2-4(5(10)11)7-6-8-9-6/h4H,2-3H2,1H3,(H,10,11)(H2,7,8,9)
InChIKeyYKCZCJBICLJWBU-UHFFFAOYSA-N
XLogP-0.34
TPSA93.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1-carboxy-3-methylsulfanylpropyl)imino-iminoazanium
CID 121378904
2-(2-methylsulfanylethyl)propanedioic acid
CID 87755273
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
CID 70606122
(2R)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
CID 135737069
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
CID 173007920
CID 173007920
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409

Frequently Asked Questions

What is the IUPAC name of 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid (CID 154929034) is 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid is CSCCC(N=C1NN1)C(=O)O.
What is the InChIKey of 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid?
The InChIKey is YKCZCJBICLJWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O2S/c1-12-3-2-4(5(10)11)7-6-8-9-6/h4H,2-3H2,1H3,(H,10,11)(H2,7,8,9).
What are the key properties of 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid?
2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid has a molecular weight of 189.24 g/mol, XLogP of -0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaziridin-3-ylideneamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 154929034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).