5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

C15H12N2OS — CID 3926651

IUPAC5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1cccc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-14-12(9-16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeyBVDVIZJLQHIRSP-UHFFFAOYSA-N
MW268.34 g/mol
LogP3.18
Rot. Bonds2

About 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one

5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 3926651) has the molecular formula C15H12N2OS and a molecular weight of 268.34 g/mol. Its IUPAC name is 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID3926651
Molecular FormulaC15H12N2OS
Molecular Weight268.34 g/mol
Exact Mass268.07
IUPAC Name5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]cc1Cc1cccc2ccccc12
InChIInChI=1S/C15H12N2OS/c18-14-12(9-16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19)
InChIKeyBVDVIZJLQHIRSP-UHFFFAOYSA-N
XLogP3.18
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one (CID 3926651) is 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is O=c1[nH]c(=S)[nH]cc1Cc1cccc2ccccc12.
What is the InChIKey of 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is BVDVIZJLQHIRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS/c18-14-12(9-16-15(19)17-14)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-7,9H,8H2,(H2,16,17,18,19).
What are the key properties of 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one?
5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 268.34 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(naphthalen-1-ylmethyl)-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 3926651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).