N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C13H11F2N3O2S2 — CID 9144069

IUPACN-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H11F2N3O2S2/c14-12(15)22-9-3-1-8(2-4-9)17-11(20)7-21-13-16-6-5-10(19)18-13/h1-6,12H,7H2,(H,17,20)(H,16,18,19)
InChIKeyPBCYAGFMFLTJBM-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.82
Rot. Bonds6

About N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 9144069) has the molecular formula C13H11F2N3O2S2 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID9144069
Molecular FormulaC13H11F2N3O2S2
Molecular Weight343.38 g/mol
Exact Mass343.03
IUPAC NameN-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nccc(=O)[nH]1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C13H11F2N3O2S2/c14-12(15)22-9-3-1-8(2-4-9)17-11(20)7-21-13-16-6-5-10(19)18-13/h1-6,12H,7H2,(H,17,20)(H,16,18,19)
InChIKeyPBCYAGFMFLTJBM-UHFFFAOYSA-N
XLogP2.82
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 9144069) is N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is O=C(CSc1nccc(=O)[nH]1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PBCYAGFMFLTJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O2S2/c14-12(15)22-9-3-1-8(2-4-9)17-11(20)7-21-13-16-6-5-10(19)18-13/h1-6,12H,7H2,(H,17,20)(H,16,18,19).
What are the key properties of N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 343.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethylsulfanyl)phenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 9144069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).