2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C14H19N3OS2 — CID 136730554

IUPAC2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCSC1CCCC(NCc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C14H19N3OS2/c1-19-10-4-2-3-9(7-10)15-8-12-16-11-5-6-20-13(11)14(18)17-12/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,16,17,18)
InChIKeyFKOXIBJJARQUAF-UHFFFAOYSA-N
MW309.46 g/mol
LogP2.75
Rot. Bonds4

About 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 136730554) has the molecular formula C14H19N3OS2 and a molecular weight of 309.46 g/mol. Its IUPAC name is 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID136730554
Molecular FormulaC14H19N3OS2
Molecular Weight309.46 g/mol
Exact Mass309.10
IUPAC Name2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCSC1CCCC(NCc2nc3ccsc3c(=O)[nH]2)C1
InChIInChI=1S/C14H19N3OS2/c1-19-10-4-2-3-9(7-10)15-8-12-16-11-5-6-20-13(11)14(18)17-12/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,16,17,18)
InChIKeyFKOXIBJJARQUAF-UHFFFAOYSA-N
XLogP2.75
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyclopropylpropan-2-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136870749
2-(ethylaminomethyl)-3H-thieno[3,2-d]pyrimidin-4-one
CID 135967980
2-[(2-cyclopropylpropylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137000182
2-[(5-methylsulfanylpentylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136852752
2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977190
2-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135992616
2-[(2-methylpentan-3-ylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135981617
2-[[(1-methyl-1,2,4-triazol-3-yl)methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136723564
2-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135869253
2-[(3-bromo-5-methylanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136692928
2-[[[1-(hydroxymethyl)cyclohexyl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135977343
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 136730554) is 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is CSC1CCCC(NCc2nc3ccsc3c(=O)[nH]2)C1.
What is the InChIKey of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FKOXIBJJARQUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS2/c1-19-10-4-2-3-9(7-10)15-8-12-16-11-5-6-20-13(11)14(18)17-12/h5-6,9-10,15H,2-4,7-8H2,1H3,(H,16,17,18).
What are the key properties of 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 309.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-methylsulfanylcyclohexyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 136730554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).