N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C11H11ClN6OS — CID 71454041

IUPACN-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C11H11ClN6OS/c1-18-11(15-16-17-18)20-7-10(19)14-13-6-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3,(H,14,19)/b13-6+
InChIKeyKURBWQJVYCEGKA-AWNIVKPZSA-N
MW310.77 g/mol
LogP1.11
Rot. Bonds5

About N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 71454041) has the molecular formula C11H11ClN6OS and a molecular weight of 310.77 g/mol. Its IUPAC name is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID71454041
Molecular FormulaC11H11ClN6OS
Molecular Weight310.77 g/mol
Exact Mass310.04
IUPAC NameN-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)N/N=C/c1cccc(Cl)c1
InChIInChI=1S/C11H11ClN6OS/c1-18-11(15-16-17-18)20-7-10(19)14-13-6-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3,(H,14,19)/b13-6+
InChIKeyKURBWQJVYCEGKA-AWNIVKPZSA-N
XLogP1.11
TPSA85.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.77
LogP ≤ 51.11
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)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 71454041) is N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)N/N=C/c1cccc(Cl)c1.
What is the InChIKey of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is KURBWQJVYCEGKA-AWNIVKPZSA-N. The full InChI is InChI=1S/C11H11ClN6OS/c1-18-11(15-16-17-18)20-7-10(19)14-13-6-8-3-2-4-9(12)5-8/h2-6H,7H2,1H3,(H,14,19)/b13-6+.
What are the key properties of N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 310.77 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chlorophenyl)methylideneamino]-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 71454041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).