N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H12N4OS — CID 4186468

IUPACN-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H12N4OS/c1-17-6-5-15-13(17)19-9-12(18)16-11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18)
InChIKeyHYTMBXMCLYNJRQ-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.02
Rot. Bonds4

About N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 4186468) has the molecular formula C13H12N4OS and a molecular weight of 272.33 g/mol. Its IUPAC name is N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID4186468
Molecular FormulaC13H12N4OS
Molecular Weight272.33 g/mol
Exact Mass272.07
IUPAC NameN-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C13H12N4OS/c1-17-6-5-15-13(17)19-9-12(18)16-11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18)
InChIKeyHYTMBXMCLYNJRQ-UHFFFAOYSA-N
XLogP2.02
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 4186468) is N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is HYTMBXMCLYNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS/c1-17-6-5-15-13(17)19-9-12(18)16-11-4-2-3-10(7-11)8-14/h2-7H,9H2,1H3,(H,16,18).
What are the key properties of N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 272.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4186468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).