4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one

C17H22N2O2S2 — CID 137161992

IUPAC4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one
SMILESCC(C)(C)C=S(C)(=O)c1ccc(-c2nc(C3CC3)cc(=O)[nH]2)s1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)10-23(4,21)15-8-7-13(22-15)16-18-12(11-5-6-11)9-14(20)19-16/h7-11H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyGFJIIIPSDAADGO-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.50
Rot. Bonds3

About 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one

4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one (PubChem CID 137161992) has the molecular formula C17H22N2O2S2 and a molecular weight of 350.51 g/mol. Its IUPAC name is 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one
PubChem CID137161992
Molecular FormulaC17H22N2O2S2
Molecular Weight350.51 g/mol
Exact Mass350.11
IUPAC Name4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one
SMILESCC(C)(C)C=S(C)(=O)c1ccc(-c2nc(C3CC3)cc(=O)[nH]2)s1
InChIInChI=1S/C17H22N2O2S2/c1-17(2,3)10-23(4,21)15-8-7-13(22-15)16-18-12(11-5-6-11)9-14(20)19-16/h7-11H,5-6H2,1-4H3,(H,18,19,20)
InChIKeyGFJIIIPSDAADGO-UHFFFAOYSA-N
XLogP3.50
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(5-chlorothiophen-2-yl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 135975405
4-cyclopropyl-2-(5-ethylthiophen-2-yl)-1H-pyrimidin-6-one
CID 135975441
4-cyclopropyl-2-(3-methylthiophen-2-yl)-1H-pyrimidin-6-one
CID 135975455
4-cyclopropyl-2-(3,5-dimethylphenyl)-1H-pyrimidin-6-one
CID 135975393
4-cyclopropyl-2-(2,4,5-trimethylphenyl)-1H-pyrimidin-6-one
CID 136774590
2-(4-chlorophenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 135975507
2-(3-bromo-4-methylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136701864
4-cyclopropyl-2-(3,5-dichlorophenyl)-1H-pyrimidin-6-one
CID 135975410
2-(4-bromo-3,5-dimethylphenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 136986877
4-cyclopropyl-2-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 135975402
2-(3-chloro-4-fluorophenyl)-4-cyclopropyl-1H-pyrimidin-6-one
CID 135975531
4-cyclopentyl-2-[4-(dimethylamino)phenyl]-1H-pyrimidin-6-one
CID 136730004

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one (CID 137161992) is 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one is CC(C)(C)C=S(C)(=O)c1ccc(-c2nc(C3CC3)cc(=O)[nH]2)s1.
What is the InChIKey of 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one?
The InChIKey is GFJIIIPSDAADGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S2/c1-17(2,3)10-23(4,21)15-8-7-13(22-15)16-18-12(11-5-6-11)9-14(20)19-16/h7-11H,5-6H2,1-4H3,(H,18,19,20).
What are the key properties of 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one?
4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one has a molecular weight of 350.51 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[5-(2,2-dimethylpropylidene-methyl-oxo-λ6-sulfanyl)thiophen-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137161992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).