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

C12H14N6OS — CID 71454043

IUPACN-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccccc1/C=N/NC(=O)CSc1nnnn1C
InChIInChI=1S/C12H14N6OS/c1-9-5-3-4-6-10(9)7-13-14-11(19)8-20-12-15-16-17-18(12)2/h3-7H,8H2,1-2H3,(H,14,19)/b13-7+
InChIKeyOMYDLVHBEMIJQN-NTUHNPAUSA-N
MW290.35 g/mol
LogP0.76
Rot. Bonds5

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

N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 71454043) has the molecular formula C12H14N6OS and a molecular weight of 290.35 g/mol. Its IUPAC name is N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID71454043
Molecular FormulaC12H14N6OS
Molecular Weight290.35 g/mol
Exact Mass290.09
IUPAC NameN-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCc1ccccc1/C=N/NC(=O)CSc1nnnn1C
InChIInChI=1S/C12H14N6OS/c1-9-5-3-4-6-10(9)7-13-14-11(19)8-20-12-15-16-17-18(12)2/h3-7H,8H2,1-2H3,(H,14,19)/b13-7+
InChIKeyOMYDLVHBEMIJQN-NTUHNPAUSA-N
XLogP0.76
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 50.76
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

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)-benzylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71454045
N-[(E)-(4-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71455771
2-(1-methyltetrazol-5-yl)sulfanyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 71455772
N-[(E)-(4-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71457560
N-[(E)-(2-bromophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 71459449

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 71454043) is N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cc1ccccc1/C=N/NC(=O)CSc1nnnn1C.
What is the InChIKey of N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is OMYDLVHBEMIJQN-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H14N6OS/c1-9-5-3-4-6-10(9)7-13-14-11(19)8-20-12-15-16-17-18(12)2/h3-7H,8H2,1-2H3,(H,14,19)/b13-7+.
What are the key properties of N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 290.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methylphenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71454043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).