1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one

C15H12F3N3O2S — CID 4257337

IUPAC1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)8-2-1-3-9(6-8)19-7-11-12(22)20-14(24)21(13(11)23)10-4-5-10/h1-3,6-7,10,23H,4-5H2,(H,20,22,24)/b19-7+
InChIKeyICEHNTXQQMBLQF-FBCYGCLPSA-N
MW355.34 g/mol
LogP3.72
Rot. Bonds3

About 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one

1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one (PubChem CID 4257337) has the molecular formula C15H12F3N3O2S and a molecular weight of 355.34 g/mol. Its IUPAC name is 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
PubChem CID4257337
Molecular FormulaC15H12F3N3O2S
Molecular Weight355.34 g/mol
Exact Mass355.06
IUPAC Name1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H12F3N3O2S/c16-15(17,18)8-2-1-3-9(6-8)19-7-11-12(22)20-14(24)21(13(11)23)10-4-5-10/h1-3,6-7,10,23H,4-5H2,(H,20,22,24)/b19-7+
InChIKeyICEHNTXQQMBLQF-FBCYGCLPSA-N
XLogP3.72
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.34
LogP ≤ 53.72
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

1,3-dimethyl-5-{[3-(trifluoromethyl)anilino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2308729
(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
(Z)-1-cyclopropyl-5-(((4-isopropylphenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 4203612
(5E)-1-(butan-2-yl)-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 3774597
(5E)-5-[(benzylamino)methylidene]-1-(propan-2-yl)-2-sulfanylpyrimidine-4,6(1H,5H)-dione
CID 1398650
(5Z)-6-hydroxy-3-(prop-2-en-1-yl)-5-(1-{[3-(trifluoromethyl)phenyl]amino}ethylidene)pyrimidine-2,4(3H,5H)-dione
CID 1401385
(E)-1-allyl-5-(((4-(piperidin-1-ylmethyl)phenyl)amino)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 1415078
5-((1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 135443018
5-(Anilinomethylene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 942324
5-(1H-indol-3-ylmethylidene)-2-thioxohexahydropyrimidine-4,6-dione
CID 727537
2-thioxo-5-((p-tolylamino)methylene)dihydropyrimidine-4,6(1H,5H)-dione
CID 746748

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The IUPAC name of 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one (CID 4257337) is 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one.
What is the SMILES notation for 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The canonical SMILES for 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one is O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The InChIKey is ICEHNTXQQMBLQF-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H12F3N3O2S/c16-15(17,18)8-2-1-3-9(6-8)19-7-11-12(22)20-14(24)21(13(11)23)10-4-5-10/h1-3,6-7,10,23H,4-5H2,(H,20,22,24)/b19-7+.
What are the key properties of 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one has a molecular weight of 355.34 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one is sourced from PubChem (CID 4257337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).