5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene

C18H20N2OS — CID 174983819

IUPAC5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene
SMILESCC(C)(C)c1c[nH]c(=S)[nH]c1=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H12N2OS/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2,3)5-4-9-7(12)10-6(5)11/h1-8H;4H,1-3H3,(H2,9,10,11,12)
InChIKeyOJEGHWPXWWDUPB-UHFFFAOYSA-N
MW312.44 g/mol
LogP4.57
Rot. Bonds

About 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene

5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene (PubChem CID 174983819) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene.

Molecular Properties

Compound Name5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene
PubChem CID174983819
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC Name5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene
SMILESCC(C)(C)c1c[nH]c(=S)[nH]c1=O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C8H12N2OS/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2,3)5-4-9-7(12)10-6(5)11/h1-8H;4H,1-3H3,(H2,9,10,11,12)
InChIKeyOJEGHWPXWWDUPB-UHFFFAOYSA-N
XLogP4.57
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 54.57
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-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene?
The IUPAC name of 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene (CID 174983819) is 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene.
What is the SMILES notation for 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene?
The canonical SMILES for 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene is CC(C)(C)c1c[nH]c(=S)[nH]c1=O.c1ccc2ccccc2c1.
What is the InChIKey of 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene?
The InChIKey is OJEGHWPXWWDUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C8H12N2OS/c1-2-6-10-8-4-3-7-9(10)5-1;1-8(2,3)5-4-9-7(12)10-6(5)11/h1-8H;4H,1-3H3,(H2,9,10,11,12).
What are the key properties of 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene?
5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene has a molecular weight of 312.44 g/mol, XLogP of 4.57, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-sulfanylidene-1H-pyrimidin-4-one;naphthalene is sourced from PubChem (CID 174983819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).