2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

C9H12N5O2S+ — CID 53294287

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](C)no1
InChIInChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3/p+1
InChIKeySBTUQWPYZWWTJG-UHFFFAOYSA-O
MW254.29 g/mol
LogP-0.04
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (PubChem CID 53294287) has the molecular formula C9H12N5O2S+ and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
PubChem CID53294287
Molecular FormulaC9H12N5O2S+
Molecular Weight254.29 g/mol
Exact Mass254.07
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide
SMILESCn1ccnc1SCC(=O)Nc1c[n+](C)no1
InChIInChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3/p+1
InChIKeySBTUQWPYZWWTJG-UHFFFAOYSA-O
XLogP-0.04
TPSA76.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide (CID 53294287) is 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is Cn1ccnc1SCC(=O)Nc1c[n+](C)no1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
The InChIKey is SBTUQWPYZWWTJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H11N5O2S/c1-13-4-3-10-9(13)17-6-7(15)11-8-5-14(2)12-16-8/h3-5H,6H2,1-2H3/p+1.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide has a molecular weight of 254.29 g/mol, XLogP of -0.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-(3-methyloxadiazol-3-ium-5-yl)acetamide is sourced from PubChem (CID 53294287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).