5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C11H17N3OS — CID 24845098

IUPAC5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCCCN1Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H17N3OS/c1-8-4-2-3-5-14(8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16)
InChIKeyIKKGKUCPRBEPBO-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.81
Rot. Bonds2

About 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 24845098) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID24845098
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCC1CCCCN1Cc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C11H17N3OS/c1-8-4-2-3-5-14(8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16)
InChIKeyIKKGKUCPRBEPBO-UHFFFAOYSA-N
XLogP1.81
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4(1H)-Pyrimidinone, 5-((dicyclohexylamino)methyl)-2,3-dihydro-2-thioxo-
CID 3021530
4(1H)-Pyrimidinone, 2,3-dihydro-5-(1-piperidinylmethyl)-2-thioxo-
CID 3034490
4(1H)-Pyrimidinone, 2,3-dihydro-5-((diethylamino)methyl)-2-thioxo-
CID 3034601
CID 178947380
CID 178947380
6-cyclohexyl-1-(2-methylallyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17579360
6-cyclopentyl-1-(2-methylallyl)-2-thioxo-2,3,5,6,7,8-hexahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 17580664
5-[(4-Methylpiperazino)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone
CID 24213765
1-[3-(2-Methylpiperidin-1-yl)propyl]-2-sulfanylidenepyrimidin-4-one
CID 55070869
5-[[(1,2-Dimethylpiperidin-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 79032300
1-(1,2-Dimethylpiperidin-4-yl)-2-sulfanylidenepyrimidin-4-one
CID 81629999
5-[(4-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 102576200

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 24845098) is 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is CC1CCCCN1Cc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is IKKGKUCPRBEPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-8-4-2-3-5-14(8)7-9-6-12-11(16)13-10(9)15/h6,8H,2-5,7H2,1H3,(H2,12,13,15,16).
What are the key properties of 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 239.34 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpiperidin-1-yl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 24845098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).