5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one

C9H14N2OS — CID 13330680

IUPAC5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-7-6-10-9(13)11-8(7)12/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyBFCNHSVLGLBTKT-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.17
Rot. Bonds4

About 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one

5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 13330680) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID13330680
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCCCc1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C9H14N2OS/c1-2-3-4-5-7-6-10-9(13)11-8(7)12/h6H,2-5H2,1H3,(H2,10,11,12,13)
InChIKeyBFCNHSVLGLBTKT-UHFFFAOYSA-N
XLogP2.17
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-1,3-dihydroimidazole-2-thione
CID 24839030
5-butyl-4-ethyl-3-propyl-1H-pyridin-2-one
CID 175267358
5-[(2-ethylanilino)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
CID 3021531
ethane;5-methyl-2-sulfanylidene-1H-pyrimidin-4-one
CID 156733967
3-nonyl-1H-pyridin-2-one
CID 91411158
5-pentyl-1H-pyrimidin-6-one
CID 67435856
3,4-dihexyl-1H-pyrrole
CID 67204335
4,5-dipentyl-1H-pyridazin-6-one
CID 174602267
5-(octoxymethyl)-1H-pyrimidine-2,4-dione
CID 15334165
3-hydroxy-4-octadecyl-1H-pyridin-2-one
CID 151285880
5-butyl-2-methyl-1H-pyrimidin-6-one
CID 154318485
3-heptyl-1H-indole
CID 15360907

Frequently Asked Questions

What is the IUPAC name of 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one (CID 13330680) is 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one is CCCCCc1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BFCNHSVLGLBTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-4-5-7-6-10-9(13)11-8(7)12/h6H,2-5H2,1H3,(H2,10,11,12,13).
What are the key properties of 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one?
5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 198.29 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 13330680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).