2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid

C12H16N2O2S — CID 70606122

IUPAC2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(\N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-17-8-7-10(12(15)16)14-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,14)(H,15,16)
InChIKeyWCOJTIDKTGEIGI-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.60
Rot. Bonds6

About 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid

2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid (PubChem CID 70606122) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
PubChem CID70606122
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(/N=C(\N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O2S/c1-17-8-7-10(12(15)16)14-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,14)(H,15,16)
InChIKeyWCOJTIDKTGEIGI-UHFFFAOYSA-N
XLogP1.60
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid (CID 70606122) is 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid is CSCCC(/N=C(\N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is WCOJTIDKTGEIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-17-8-7-10(12(15)16)14-11(13)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid?
2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 252.34 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino(phenyl)methylidene]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 70606122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).