3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide

C12H16FN3O2S — CID 143790276

IUPAC3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide
SMILESNC(=O)C(CC1CC1)c1cc(=S)n(CCF)c(=O)[nH]1
InChIInChI=1S/C12H16FN3O2S/c13-3-4-16-10(19)6-9(15-12(16)18)8(11(14)17)5-7-1-2-7/h6-8H,1-5H2,(H2,14,17)(H,15,18)
InChIKeyUOORIRKVCRFNFL-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.24
Rot. Bonds6

About 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide

3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide (PubChem CID 143790276) has the molecular formula C12H16FN3O2S and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide.

Molecular Properties

Compound Name3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide
PubChem CID143790276
Molecular FormulaC12H16FN3O2S
Molecular Weight285.34 g/mol
Exact Mass285.09
IUPAC Name3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide
SMILESNC(=O)C(CC1CC1)c1cc(=S)n(CCF)c(=O)[nH]1
InChIInChI=1S/C12H16FN3O2S/c13-3-4-16-10(19)6-9(15-12(16)18)8(11(14)17)5-7-1-2-7/h6-8H,1-5H2,(H2,14,17)(H,15,18)
InChIKeyUOORIRKVCRFNFL-UHFFFAOYSA-N
XLogP1.24
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.24
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 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide?
The IUPAC name of 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide (CID 143790276) is 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide.
What is the SMILES notation for 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide?
The canonical SMILES for 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide is NC(=O)C(CC1CC1)c1cc(=S)n(CCF)c(=O)[nH]1.
What is the InChIKey of 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide?
The InChIKey is UOORIRKVCRFNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O2S/c13-3-4-16-10(19)6-9(15-12(16)18)8(11(14)17)5-7-1-2-7/h6-8H,1-5H2,(H2,14,17)(H,15,18).
What are the key properties of 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide?
3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide has a molecular weight of 285.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-2-[3-(2-fluoroethyl)-2-oxo-4-sulfanylidene-1H-pyrimidin-6-yl]propanamide is sourced from PubChem (CID 143790276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).