5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one

C17H15N3OS — CID 18470481

IUPAC5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2cccnc2)cc1Cc1ccccc1
InChIInChI=1S/C17H15N3OS/c21-16-15(9-13-5-2-1-3-6-13)12-20(17(22)19-16)11-14-7-4-8-18-10-14/h1-8,10,12H,9,11H2,(H,19,21,22)
InChIKeyVRWKFDPCNVWKLG-UHFFFAOYSA-N
MW309.39 g/mol
LogP2.94
Rot. Bonds4

About 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one

5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 18470481) has the molecular formula C17H15N3OS and a molecular weight of 309.39 g/mol. Its IUPAC name is 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID18470481
Molecular FormulaC17H15N3OS
Molecular Weight309.39 g/mol
Exact Mass309.09
IUPAC Name5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(Cc2cccnc2)cc1Cc1ccccc1
InChIInChI=1S/C17H15N3OS/c21-16-15(9-13-5-2-1-3-6-13)12-20(17(22)19-16)11-14-7-4-8-18-10-14/h1-8,10,12H,9,11H2,(H,19,21,22)
InChIKeyVRWKFDPCNVWKLG-UHFFFAOYSA-N
XLogP2.94
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 18470197
1-[2-(3-methylphenyl)ethyl]-5-(pyrimidin-5-ylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 59900363
1-(pyridin-3-ylmethyl)pyrimidin-2-one
CID 115590423
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
CID 81334784
1-(2-pyridin-3-ylethyl)-2-sulfanylidenepyrimidin-4-one
CID 62403614
1-(2,3-dimethylphenyl)-6-(pyridin-3-ylmethyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 17087961
1-benzyl-5-butylpyrimidine-2,4-dione
CID 71028668
4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
CID 164617083
3-benzylpyridine;formic acid
CID 174503454
2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
4-oxo-3-(pyridin-3-ylmethyl)-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 17221226
1-(pyridin-3-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 62876131

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one (CID 18470481) is 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(Cc2cccnc2)cc1Cc1ccccc1.
What is the InChIKey of 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is VRWKFDPCNVWKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3OS/c21-16-15(9-13-5-2-1-3-6-13)12-20(17(22)19-16)11-14-7-4-8-18-10-14/h1-8,10,12H,9,11H2,(H,19,21,22).
What are the key properties of 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one?
5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 309.39 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(pyridin-3-ylmethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 18470481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).