N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H13F2N3OS2 — CID 5213583

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H13F2N3OS2/c1-18-7-6-16-13(18)20-8-11(19)17-9-2-4-10(5-3-9)21-12(14)15/h2-7,12H,8H2,1H3,(H,17,19)
InChIKeyUMZOISWCXAPGQV-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.47
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 5213583) has the molecular formula C13H13F2N3OS2 and a molecular weight of 329.40 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID5213583
Molecular FormulaC13H13F2N3OS2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCn1ccnc1SCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H13F2N3OS2/c1-18-7-6-16-13(18)20-8-11(19)17-9-2-4-10(5-3-9)21-12(14)15/h2-7,12H,8H2,1H3,(H,17,19)
InChIKeyUMZOISWCXAPGQV-UHFFFAOYSA-N
XLogP3.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 5213583) is N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cn1ccnc1SCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is UMZOISWCXAPGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3OS2/c1-18-7-6-16-13(18)20-8-11(19)17-9-2-4-10(5-3-9)21-12(14)15/h2-7,12H,8H2,1H3,(H,17,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 329.40 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 5213583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).