N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide

C15H19N3OS — CID 4963695

IUPACN-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3OS/c1-13-5-2-3-6-14(13)20-11-15(19)17-7-4-9-18-10-8-16-12-18/h2-3,5-6,8,10,12H,4,7,9,11H2,1H3,(H,17,19)
InChIKeySIPXOCNLOOWEDK-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.49
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide

N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide (PubChem CID 4963695) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide
PubChem CID4963695
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide
SMILESCc1ccccc1SCC(=O)NCCCn1ccnc1
InChIInChI=1S/C15H19N3OS/c1-13-5-2-3-6-14(13)20-11-15(19)17-7-4-9-18-10-8-16-12-18/h2-3,5-6,8,10,12H,4,7,9,11H2,1H3,(H,17,19)
InChIKeySIPXOCNLOOWEDK-UHFFFAOYSA-N
XLogP2.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide (CID 4963695) is N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide is Cc1ccccc1SCC(=O)NCCCn1ccnc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide?
The InChIKey is SIPXOCNLOOWEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-13-5-2-3-6-14(13)20-11-15(19)17-7-4-9-18-10-8-16-12-18/h2-3,5-6,8,10,12H,4,7,9,11H2,1H3,(H,17,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide?
N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide has a molecular weight of 289.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-2-(2-methylphenyl)sulfanylacetamide is sourced from PubChem (CID 4963695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).