1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C15H14FN3O2S — CID 3546539

IUPAC1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-10-3-1-9(2-4-10)7-17-8-12-13(20)18-15(22)19(14(12)21)11-5-6-11/h1-4,8,11,21H,5-7H2,(H,18,20,22)/b17-8+
InChIKeyBXPWHZAULKNUAK-CAOOACKPSA-N
MW319.36 g/mol
LogP2.70
Rot. Bonds4

About 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one

1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 3546539) has the molecular formula C15H14FN3O2S and a molecular weight of 319.36 g/mol. Its IUPAC name is 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID3546539
Molecular FormulaC15H14FN3O2S
Molecular Weight319.36 g/mol
Exact Mass319.08
IUPAC Name1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1ccc(F)cc1
InChIInChI=1S/C15H14FN3O2S/c16-10-3-1-9(2-4-10)7-17-8-12-13(20)18-15(22)19(14(12)21)11-5-6-11/h1-4,8,11,21H,5-7H2,(H,18,20,22)/b17-8+
InChIKeyBXPWHZAULKNUAK-CAOOACKPSA-N
XLogP2.70
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.70
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
(5Z)-1-cyclopropyl-5-{[(1-phenylethyl)amino]methylidene}-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 3649150
5-{[(1-Phenylethyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2841600
(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
(5E)-3-cycloheptyl-5-{[(4-fluorobenzyl)amino]methylidene}-6-hydroxypyrimidine-2,4(3H,5H)-dione
CID 4441427
(E)-1-(4-fluorobenzyl)-5-((piperidin-1-ylamino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135450473
(5E)-5-[(azepan-1-ylamino)methylidene]-1-(4-fluorobenzyl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 135469745
(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
(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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 3546539) is 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is BXPWHZAULKNUAK-CAOOACKPSA-N. The full InChI is InChI=1S/C15H14FN3O2S/c16-10-3-1-9(2-4-10)7-17-8-12-13(20)18-15(22)19(14(12)21)11-5-6-11/h1-4,8,11,21H,5-7H2,(H,18,20,22)/b17-8+.
What are the key properties of 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 319.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-5-[(4-fluorophenyl)methyliminomethyl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 3546539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).