1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

C17H21N3O2S — CID 4977986

IUPAC1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/C(C)c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H21N3O2S/c1-4-11(2)20-16(22)14(15(21)19-17(20)23)10-18-12(3)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H,19,21,23)/b18-10+
InChIKeyJLCCFVRVQQHFQG-VCHYOVAHSA-N
MW331.44 g/mol
LogP3.76
Rot. Bonds5

About 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one

1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (PubChem CID 4977986) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
PubChem CID4977986
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/C(C)c2ccccc2)c(=O)[nH]c1=S
InChIInChI=1S/C17H21N3O2S/c1-4-11(2)20-16(22)14(15(21)19-17(20)23)10-18-12(3)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H,19,21,23)/b18-10+
InChIKeyJLCCFVRVQQHFQG-VCHYOVAHSA-N
XLogP3.76
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.76
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

(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
1,3-Dimethyl-5-[1-(1-phenylethylamino)propylidene]-1,3-diazinane-2,4,6-trione
CID 662766
(5Z)-3-butyl-6-hydroxy-5-{1-[(1-phenylethyl)amino]ethylidene}pyrimidine-2,4(3H,5H)-dione
CID 662935
(5E)-1-allyl-5-[1-(phenethylamino)ethylidene]barbituric acid
CID 1388988
5-{[(1-Phenylethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2841600

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one (CID 4977986) is 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is CCC(C)n1c(O)c(/C=N/C(C)c2ccccc2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JLCCFVRVQQHFQG-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-11(2)20-16(22)14(15(21)19-17(20)23)10-18-12(3)13-8-6-5-7-9-13/h5-12,22H,4H2,1-3H3,(H,19,21,23)/b18-10+.
What are the key properties of 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one?
1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one has a molecular weight of 331.44 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-6-hydroxy-5-(1-phenylethyliminomethyl)-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 4977986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).