(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone

C13H11F2N3OS — CID 69012335

IUPAC(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone
SMILESCCc1nc(=S)c(C(=O)c2c(F)cccc2F)c(N)[nH]1
InChIInChI=1S/C13H11F2N3OS/c1-2-8-17-12(16)10(13(20)18-8)11(19)9-6(14)4-3-5-7(9)15/h3-5H,2H2,1H3,(H3,16,17,18,20)
InChIKeyQABVWPWTUHJWIT-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.79
Rot. Bonds3

About (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone

(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone (PubChem CID 69012335) has the molecular formula C13H11F2N3OS and a molecular weight of 295.31 g/mol. Its IUPAC name is (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone
PubChem CID69012335
Molecular FormulaC13H11F2N3OS
Molecular Weight295.31 g/mol
Exact Mass295.06
IUPAC Name(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone
SMILESCCc1nc(=S)c(C(=O)c2c(F)cccc2F)c(N)[nH]1
InChIInChI=1S/C13H11F2N3OS/c1-2-8-17-12(16)10(13(20)18-8)11(19)9-6(14)4-3-5-7(9)15/h3-5H,2H2,1H3,(H3,16,17,18,20)
InChIKeyQABVWPWTUHJWIT-UHFFFAOYSA-N
XLogP2.79
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The IUPAC name of (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone (CID 69012335) is (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone.
What is the SMILES notation for (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The canonical SMILES for (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone is CCc1nc(=S)c(C(=O)c2c(F)cccc2F)c(N)[nH]1.
What is the InChIKey of (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
The InChIKey is QABVWPWTUHJWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3OS/c1-2-8-17-12(16)10(13(20)18-8)11(19)9-6(14)4-3-5-7(9)15/h3-5H,2H2,1H3,(H3,16,17,18,20).
What are the key properties of (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone?
(6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone has a molecular weight of 295.31 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-2-ethyl-4-sulfanylidene-1H-pyrimidin-5-yl)-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 69012335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).