N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C11H12N6OS — CID 71454045

IUPACN-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C11H12N6OS/c1-17-11(14-15-16-17)19-8-10(18)13-12-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,18)/b12-7+
InChIKeyXROMJQQDGABOFC-KPKJPENVSA-N
MW276.32 g/mol
LogP0.45
Rot. Bonds5

About N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 71454045) has the molecular formula C11H12N6OS and a molecular weight of 276.32 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID71454045
Molecular FormulaC11H12N6OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC NameN-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1ccccc1
InChIInChI=1S/C11H12N6OS/c1-17-11(14-15-16-17)19-8-10(18)13-12-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,18)/b12-7+
InChIKeyXROMJQQDGABOFC-KPKJPENVSA-N
XLogP0.45
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 50.45
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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Related Compounds

2-(1H-1,2,4-triazol-5-ylsulfanyl)-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 6882589
N'-(4-fluorobenzylidene)-2-(1H-1,2,4-triazol-5-ylthio)acetohydrazide
CID 6895221
N-[(E)-(3-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71450406
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71452230
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71452231
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-(4-propan-2-ylphenyl)methylideneamino]acetamide
CID 71452232
N-[(E)-(2-fluorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71452234
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454041
N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454043
N-[(E)-(2,3-dichlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454044
N-[(E)-1-(3-chlorophenyl)ethylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71455770
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71455771

Frequently Asked Questions

What is the IUPAC name of N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 71454045) is N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is XROMJQQDGABOFC-KPKJPENVSA-N. The full InChI is InChI=1S/C11H12N6OS/c1-17-11(14-15-16-17)19-8-10(18)13-12-7-9-5-3-2-4-6-9/h2-7H,8H2,1H3,(H,13,18)/b12-7+.
What are the key properties of N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 276.32 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71454045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).