N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H12Cl2N6OS — CID 71459451

IUPACN-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N6OS/c1-7(9-4-3-8(13)5-10(9)14)15-16-11(21)6-22-12-17-18-19-20(12)2/h3-5H,6H2,1-2H3,(H,16,21)/b15-7+
InChIKeyCPVCYBQLVFGTKP-VIZOYTHASA-N
MW359.24 g/mol
LogP2.15
Rot. Bonds5

About N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 71459451) has the molecular formula C12H12Cl2N6OS and a molecular weight of 359.24 g/mol. Its IUPAC name is N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID71459451
Molecular FormulaC12H12Cl2N6OS
Molecular Weight359.24 g/mol
Exact Mass358.02
IUPAC NameN-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESC/C(=N\NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2N6OS/c1-7(9-4-3-8(13)5-10(9)14)15-16-11(21)6-22-12-17-18-19-20(12)2/h3-5H,6H2,1-2H3,(H,16,21)/b15-7+
InChIKeyCPVCYBQLVFGTKP-VIZOYTHASA-N
XLogP2.15
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 71459451) is N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is C/C(=N\NC(=O)CSc1nnnn1C)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is CPVCYBQLVFGTKP-VIZOYTHASA-N. The full InChI is InChI=1S/C12H12Cl2N6OS/c1-7(9-4-3-8(13)5-10(9)14)15-16-11(21)6-22-12-17-18-19-20(12)2/h3-5H,6H2,1-2H3,(H,16,21)/b15-7+.
What are the key properties of N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 359.24 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(2,4-dichlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71459451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).