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

C14H18N2OS2 — CID 55013547

IUPAC3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCCC1Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H18N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)
InChIKeyMEENULOHBLOBBU-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.95
Rot. Bonds2

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

3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 55013547) has the molecular formula C14H18N2OS2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID55013547
Molecular FormulaC14H18N2OS2
Molecular Weight294.44 g/mol
Exact Mass294.09
IUPAC Name3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCC1CCCCC1Cn1c(=S)[nH]c2ccsc2c1=O
InChIInChI=1S/C14H18N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)
InChIKeyMEENULOHBLOBBU-UHFFFAOYSA-N
XLogP3.95
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 ≤ 53.95
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-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 55013547) is 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CC1CCCCC1Cn1c(=S)[nH]c2ccsc2c1=O.
What is the InChIKey of 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MEENULOHBLOBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS2/c1-9-4-2-3-5-10(9)8-16-13(17)12-11(6-7-19-12)15-14(16)18/h6-7,9-10H,2-5,8H2,1H3,(H,15,18).
What are the key properties of 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 294.44 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 55013547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).