6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C13H15N3OS — CID 83956002

IUPAC6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccncc1
InChIInChI=1S/C13H15N3OS/c1-2-3-11-10(12(17)16-13(18)15-11)8-9-4-6-14-7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
InChIKeyLADZZTOLVJGXCC-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.37
Rot. Bonds4

About 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 83956002) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID83956002
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccncc1
InChIInChI=1S/C13H15N3OS/c1-2-3-11-10(12(17)16-13(18)15-11)8-9-4-6-14-7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18)
InChIKeyLADZZTOLVJGXCC-UHFFFAOYSA-N
XLogP2.37
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 83956002) is 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is CCCc1[nH]c(=S)[nH]c(=O)c1Cc1ccncc1.
What is the InChIKey of 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is LADZZTOLVJGXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-3-11-10(12(17)16-13(18)15-11)8-9-4-6-14-7-5-9/h4-7H,2-3,8H2,1H3,(H2,15,16,17,18).
What are the key properties of 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 261.35 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-5-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 83956002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).