5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one

C15H17N3O2S — CID 1398650

IUPAC5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)n1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c1-10(2)18-14(20)12(13(19)17-15(18)21)9-16-8-11-6-4-3-5-7-11/h3-7,9-10,20H,8H2,1-2H3,(H,17,19,21)/b16-9+
InChIKeyIZHWOFCOSRIZIF-CXUHLZMHSA-N
MW303.39 g/mol
LogP2.81
Rot. Bonds4

About 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one

5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one (PubChem CID 1398650) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
PubChem CID1398650
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)n1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C15H17N3O2S/c1-10(2)18-14(20)12(13(19)17-15(18)21)9-16-8-11-6-4-3-5-7-11/h3-7,9-10,20H,8H2,1-2H3,(H,17,19,21)/b16-9+
InChIKeyIZHWOFCOSRIZIF-CXUHLZMHSA-N
XLogP2.81
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5E)-5-[(cyclopropylamino)methylidene]-6-hydroxy-3-(2-phenylethyl)pyrimidine-2,4(3H,5H)-dione
CID 1400820
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-6-hydroxy-3-(prop-2-en-1-yl)pyrimidine-2,4(3H,5H)-dione
CID 1419521
1-benzyl-5-({[2-(diethylamino)ethyl]amino}methylene)-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2839905
(5E)-1-cyclopropyl-5-{[(4-fluorobenzyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3546539
(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
5-[1-(1-Phenyl-ethylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 3733249
(Z)-1-cyclopropyl-5-(((4-isopropylphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 4203612
(5E)-5-{[(1-benzylpiperidin-4-yl)amino]methylidene}-2,6-dihydroxypyrimidin-4(5H)-one
CID 659681
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
5-{[(1-Phenylethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2841600
5-[1-(1-Phenyl-ethylamino)-ethylidene]-pyrimidine-2,4,6-trione
CID 3759905
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597

Frequently Asked Questions

What is the IUPAC name of 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one (CID 1398650) is 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one is CC(C)n1c(O)c(/C=N/Cc2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is IZHWOFCOSRIZIF-CXUHLZMHSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10(2)18-14(20)12(13(19)17-15(18)21)9-16-8-11-6-4-3-5-7-11/h3-7,9-10,20H,8H2,1-2H3,(H,17,19,21)/b16-9+.
What are the key properties of 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one?
5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 303.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzyliminomethyl)-6-hydroxy-1-propan-2-yl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 1398650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).