2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid

C12H14N2O3S — CID 12009024

IUPAC2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid
SMILESCC(=O)/C(=N/Nc1ccc(C)cc1)SCC(=O)O
InChIInChI=1S/C12H14N2O3S/c1-8-3-5-10(6-4-8)13-14-12(9(2)15)18-7-11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17)/b14-12-
InChIKeyAANNPFRSGJIJDX-OWBHPGMISA-N
MW266.32 g/mol
LogP2.13
Rot. Bonds5

About 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid

2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid (PubChem CID 12009024) has the molecular formula C12H14N2O3S and a molecular weight of 266.32 g/mol. Its IUPAC name is 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid
PubChem CID12009024
Molecular FormulaC12H14N2O3S
Molecular Weight266.32 g/mol
Exact Mass266.07
IUPAC Name2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid
SMILESCC(=O)/C(=N/Nc1ccc(C)cc1)SCC(=O)O
InChIInChI=1S/C12H14N2O3S/c1-8-3-5-10(6-4-8)13-14-12(9(2)15)18-7-11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17)/b14-12-
InChIKeyAANNPFRSGJIJDX-OWBHPGMISA-N
XLogP2.13
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid (CID 12009024) is 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid is CC(=O)/C(=N/Nc1ccc(C)cc1)SCC(=O)O.
What is the InChIKey of 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid?
The InChIKey is AANNPFRSGJIJDX-OWBHPGMISA-N. The full InChI is InChI=1S/C12H14N2O3S/c1-8-3-5-10(6-4-8)13-14-12(9(2)15)18-7-11(16)17/h3-6,13H,7H2,1-2H3,(H,16,17)/b14-12-.
What are the key properties of 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid?
2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid has a molecular weight of 266.32 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-C-acetyl-N-(4-methylanilino)carbonimidoyl]sulfanylacetic acid is sourced from PubChem (CID 12009024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).