N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C12H14N6O2S — CID 2091512

IUPACN-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N6O2S/c1-18-12(15-16-17-18)21-8-10(19)14-11(20)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,14,19,20)
InChIKeyIQGORLYNFIRNBY-UHFFFAOYSA-N
MW306.35 g/mol
LogP0.33
Rot. Bonds5

About N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 2091512) has the molecular formula C12H14N6O2S and a molecular weight of 306.35 g/mol. Its IUPAC name is N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID2091512
Molecular FormulaC12H14N6O2S
Molecular Weight306.35 g/mol
Exact Mass306.09
IUPAC NameN-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCn1nnnc1SCC(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C12H14N6O2S/c1-18-12(15-16-17-18)21-8-10(19)14-11(20)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,14,19,20)
InChIKeyIQGORLYNFIRNBY-UHFFFAOYSA-N
XLogP0.33
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 2091512) is N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is Cn1nnnc1SCC(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is IQGORLYNFIRNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2S/c1-18-12(15-16-17-18)21-8-10(19)14-11(20)13-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,13,14,19,20).
What are the key properties of N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 306.35 g/mol, XLogP of 0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamoyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 2091512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).