1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

C17H19N3O2S — CID 4203612

IUPAC1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)c1ccc(/N=C/c2c(O)n(C3CC3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C17H19N3O2S/c1-10(2)11-3-5-12(6-4-11)18-9-14-15(21)19-17(23)20(16(14)22)13-7-8-13/h3-6,9-10,13,22H,7-8H2,1-2H3,(H,19,21,23)/b18-9+
InChIKeyZDWGMANWTJRNTJ-GIJQJNRQSA-N
MW329.43 g/mol
LogP3.82
Rot. Bonds4

About 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one

1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 4203612) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID4203612
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC Name1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one
SMILESCC(C)c1ccc(/N=C/c2c(O)n(C3CC3)c(=S)[nH]c2=O)cc1
InChIInChI=1S/C17H19N3O2S/c1-10(2)11-3-5-12(6-4-11)18-9-14-15(21)19-17(23)20(16(14)22)13-7-8-13/h3-6,9-10,13,22H,7-8H2,1-2H3,(H,19,21,23)/b18-9+
InChIKeyZDWGMANWTJRNTJ-GIJQJNRQSA-N
XLogP3.82
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.82
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'}

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Related Compounds

(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-1-cyclopropyl-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 4257337
1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135457340
(5E)-1-cyclopropyl-5-{[(2-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 4551956
(5E)-5-[(benzylamino)methylidene]-1-(propan-2-yl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1398650
(E)-1-allyl-5-(((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1415078
(5E)-1-(butan-2-yl)-5-{[(2-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3656484
(5E)-1-(butan-2-yl)-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 4977986
5-((1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135443018
(5E)-5-({[2-(piperazin-1-yl)ethyl]amino}methylidene)-1-[4-(propan-2-yl)phenyl]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1832753
5-(1H-indol-3-ylmethylidene)-2-thioxohexahydropyrimidine-4,6-dione
CID 727537

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one (CID 4203612) is 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is CC(C)c1ccc(/N=C/c2c(O)n(C3CC3)c(=S)[nH]c2=O)cc1.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is ZDWGMANWTJRNTJ-GIJQJNRQSA-N. The full InChI is InChI=1S/C17H19N3O2S/c1-10(2)11-3-5-12(6-4-11)18-9-14-15(21)19-17(23)20(16(14)22)13-7-8-13/h3-6,9-10,13,22H,7-8H2,1-2H3,(H,19,21,23)/b18-9+.
What are the key properties of 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 329.43 g/mol, XLogP of 3.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-hydroxy-5-[(4-propan-2-ylphenyl)iminomethyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4203612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).