N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide

C14H14F2N2OS — CID 9046457

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESC[C@](C#N)(NC(=O)CSc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C14H14F2N2OS/c1-14(8-17,9-2-3-9)18-13(19)7-20-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyMPVRSDQRVABFTM-CQSZACIVSA-N
MW296.34 g/mol
LogP2.87
Rot. Bonds5

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide (PubChem CID 9046457) has the molecular formula C14H14F2N2OS and a molecular weight of 296.34 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide
PubChem CID9046457
Molecular FormulaC14H14F2N2OS
Molecular Weight296.34 g/mol
Exact Mass296.08
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide
SMILESC[C@](C#N)(NC(=O)CSc1ccc(F)cc1F)C1CC1
InChIInChI=1S/C14H14F2N2OS/c1-14(8-17,9-2-3-9)18-13(19)7-20-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyMPVRSDQRVABFTM-CQSZACIVSA-N
XLogP2.87
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide (CID 9046457) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide is C[C@](C#N)(NC(=O)CSc1ccc(F)cc1F)C1CC1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide?
The InChIKey is MPVRSDQRVABFTM-CQSZACIVSA-N. The full InChI is InChI=1S/C14H14F2N2OS/c1-14(8-17,9-2-3-9)18-13(19)7-20-12-5-4-10(15)6-11(12)16/h4-6,9H,2-3,7H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide has a molecular weight of 296.34 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(2,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 9046457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).