2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide

C12H13N3OS — CID 3142098

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C12H13N3OS/c1-15-8-7-13-12(15)17-9-11(16)14-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,16)
InChIKeyMLJHRAQMSVTPDW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.15
Rot. Bonds4

About 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide

2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 3142098) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide
PubChem CID3142098
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccccc1
InChIInChI=1S/C12H13N3OS/c1-15-8-7-13-12(15)17-9-11(16)14-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,16)
InChIKeyMLJHRAQMSVTPDW-UHFFFAOYSA-N
XLogP2.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide (CID 3142098) is 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide is Cn1ccnc1SCC(=O)Nc1ccccc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is MLJHRAQMSVTPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-15-8-7-13-12(15)17-9-11(16)14-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,16).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide?
2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 247.32 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 3142098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).