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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Related Compounds

3-[(2-methylcyclohexyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 55013546
3-(2-methylcyclohexyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43420071
3-(2-methylcyclopentyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63281933
4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxylic acid
CID 3565595
3-(2-pyrrolidin-1-ylethyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4621037
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
3-(cyclohexylmethyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 56686607
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
3-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 63330332
3-cyclobutyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62414997
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
N-(2-acetamidoethyl)-4-[(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)methyl]cyclohexane-1-carboxamide
CID 4230092

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).