3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C14H18N2OS2 — CID 61470264

IUPAC3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC1CCC(n2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C14H18N2OS2/c1-2-9-3-5-10(6-4-9)16-13(17)12-11(7-8-19-12)15-14(16)18/h7-10H,2-6H2,1H3,(H,15,18)
InChIKeyOWEAQLGOGYBOSM-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.26
Rot. Bonds2

About 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 61470264) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID61470264
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCC1CCC(n2c(=S)[nH]c3ccsc3c2=O)CC1
InChIInChI=1S/C14H18N2OS2/c1-2-9-3-5-10(6-4-9)16-13(17)12-11(7-8-19-12)15-14(16)18/h7-10H,2-6H2,1H3,(H,15,18)
InChIKeyOWEAQLGOGYBOSM-UHFFFAOYSA-N
XLogP4.26
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
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-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 61470264) is 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CCC1CCC(n2c(=S)[nH]c3ccsc3c2=O)CC1.
What is the InChIKey of 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is OWEAQLGOGYBOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-2-9-3-5-10(6-4-9)16-13(17)12-11(7-8-19-12)15-14(16)18/h7-10H,2-6H2,1H3,(H,15,18).
What are the key properties of 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.44 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 61470264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).