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

C16H16F3N3O2S — CID 3774597

IUPAC1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=S
InChIInChI=1S/C16H16F3N3O2S/c1-3-9(2)22-14(24)12(13(23)21-15(22)25)8-20-11-6-4-5-10(7-11)16(17,18)19/h4-9,24H,3H2,1-2H3,(H,21,23,25)/b20-8+
InChIKeyCDLQKMDYNGRGGW-DNTJNYDQSA-N
MW371.38 g/mol
LogP4.35
Rot. Bonds4

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

1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one (PubChem CID 3774597) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one.

Molecular Properties

Compound Name1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
PubChem CID3774597
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC Name1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one
SMILESCCC(C)n1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=S
InChIInChI=1S/C16H16F3N3O2S/c1-3-9(2)22-14(24)12(13(23)21-15(22)25)8-20-11-6-4-5-10(7-11)16(17,18)19/h4-9,24H,3H2,1-2H3,(H,21,23,25)/b20-8+
InChIKeyCDLQKMDYNGRGGW-DNTJNYDQSA-N
XLogP4.35
TPSA70.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 54.35
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-[1-(3-trifluoromethyl-phenylamino)-propylidene]-pyrimidine-2,4,6-trione
CID 1403133
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-cyclopropyl-2-sulfanyl-5-({[3-(trifluoromethyl)phenyl]amino}methylidene)pyrimidine-4,6(1H,5H)-dione
CID 4257337
(E)-1-allyl-5-(1-((3-(trifluoromethyl)phenyl)amino)propylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 5124900
1,3-Diethyl-5-(1H-indol-3-ylmethylene)-2-thioxo-dihydro-pyrimidine-4,6-dione
CID 135457340
1,3-dimethyl-5-{[(3-methylphenyl)amino]methylene}-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 1375946
(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

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The IUPAC name of 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one (CID 3774597) is 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one.
What is the SMILES notation for 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The canonical SMILES for 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one is CCC(C)n1c(O)c(/C=N/c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
The InChIKey is CDLQKMDYNGRGGW-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-3-9(2)22-14(24)12(13(23)21-15(22)25)8-20-11-6-4-5-10(7-11)16(17,18)19/h4-9,24H,3H2,1-2H3,(H,21,23,25)/b20-8+.
What are the key properties of 1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one?
1-butan-2-yl-6-hydroxy-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one has a molecular weight of 371.38 g/mol, XLogP of 4.35, 4 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-2-sulfanylidene-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyrimidin-4-one is sourced from PubChem (CID 3774597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).