N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide

C6H12N5OS+ — CID 59950441

IUPACN-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C6H11N5OS/c1-5(12)7-3-4-11-6(13)8-10(2)9-11/h3-4H2,1-2H3,(H-,7,8,9,12,13)/p+1
InChIKeyXACHOBDXSLLFGY-UHFFFAOYSA-O
MW202.26 g/mol
LogP-1.10
Rot. Bonds3

About N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide

N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide (PubChem CID 59950441) has the molecular formula C6H12N5OS+ and a molecular weight of 202.26 g/mol. Its IUPAC name is N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide
PubChem CID59950441
Molecular FormulaC6H12N5OS+
Molecular Weight202.26 g/mol
Exact Mass202.08
IUPAC NameN-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide
SMILESCC(=O)NCCn1[nH][n+](C)nc1=S
InChIInChI=1S/C6H11N5OS/c1-5(12)7-3-4-11-6(13)8-10(2)9-11/h3-4H2,1-2H3,(H-,7,8,9,12,13)/p+1
InChIKeyXACHOBDXSLLFGY-UHFFFAOYSA-O
XLogP-1.10
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide?
The IUPAC name of N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide (CID 59950441) is N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide.
What is the SMILES notation for N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide?
The canonical SMILES for N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide is CC(=O)NCCn1[nH][n+](C)nc1=S.
What is the InChIKey of N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide?
The InChIKey is XACHOBDXSLLFGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N5OS/c1-5(12)7-3-4-11-6(13)8-10(2)9-11/h3-4H2,1-2H3,(H-,7,8,9,12,13)/p+1.
What are the key properties of N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide?
N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide has a molecular weight of 202.26 g/mol, XLogP of -1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methyl-5-sulfanylidene-2H-tetrazol-3-ium-1-yl)ethyl]acetamide is sourced from PubChem (CID 59950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).