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

C14H18N2OS2 — CID 64743489

IUPAC3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1CCC(n2c(=S)[nH]c3sccc3c2=O)CC1C
InChIInChI=1S/C14H18N2OS2/c1-8-3-4-10(7-9(8)2)16-13(17)11-5-6-19-12(11)15-14(16)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,18)
InChIKeyAYHHEOHTGBTPGI-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.12
Rot. Bonds1

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

3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 64743489) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID64743489
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCC1CCC(n2c(=S)[nH]c3sccc3c2=O)CC1C
InChIInChI=1S/C14H18N2OS2/c1-8-3-4-10(7-9(8)2)16-13(17)11-5-6-19-12(11)15-14(16)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,18)
InChIKeyAYHHEOHTGBTPGI-UHFFFAOYSA-N
XLogP4.12
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.12
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-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 64743489) is 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CC1CCC(n2c(=S)[nH]c3sccc3c2=O)CC1C.
What is the InChIKey of 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is AYHHEOHTGBTPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-8-3-4-10(7-9(8)2)16-13(17)11-5-6-19-12(11)15-14(16)18/h5-6,8-10H,3-4,7H2,1-2H3,(H,15,18).
What are the key properties of 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 294.44 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylcyclohexyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 64743489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).