N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide

C19H14FN3O4S — CID 154574284

IUPACN-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C19H14FN3O4S/c1-10(24)21-15-7-4-12(20)9-16(15)27-13-5-2-11(3-6-13)8-14-17(25)22-19(28)23-18(14)26/h2-9H,1H3,(H,21,24)(H2,22,23,25,26,28)
InChIKeyBUUXJINEEYVHGO-UHFFFAOYSA-N
MW399.40 g/mol
LogP2.49
Rot. Bonds4

About N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide

N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide (PubChem CID 154574284) has the molecular formula C19H14FN3O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide
PubChem CID154574284
Molecular FormulaC19H14FN3O4S
Molecular Weight399.40 g/mol
Exact Mass399.07
IUPAC NameN-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1ccc(F)cc1Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1
InChIInChI=1S/C19H14FN3O4S/c1-10(24)21-15-7-4-12(20)9-16(15)27-13-5-2-11(3-6-13)8-14-17(25)22-19(28)23-18(14)26/h2-9H,1H3,(H,21,24)(H2,22,23,25,26,28)
InChIKeyBUUXJINEEYVHGO-UHFFFAOYSA-N
XLogP2.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]-3-phenylprop-2-enamide
CID 1936855
(5E)-5-[(2-methoxyphenyl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6314190
1-(2-Oxo-2h-chromene-3-carbonyl)-3-(2-methoxyphenyl)thiourea
CID 118855515
(E)-3-(4-methoxyphenyl)-N-[4-(2-methoxyphenyl)piperazine-1-carbothioyl]prop-2-enamide
CID 1969925
2-{4-[(1-allyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}-N-(4-methylphenyl)acetamide
CID 1019093
N-(3-chlorophenyl)-2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]acetamide
CID 53305866
2-{4-[(1,3-dimethyl-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}-N-phenylacetamide
CID 1328056
(E)-3-(4-Fluoro-phenyl)-N-[4-(2-methoxy-phenyl)-piperazine-1-carbothioyl]-acrylamide
CID 1829496
5-[4-(benzyloxy)benzylidene]-1-phenyl-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 1354902
(5E)-1-(4-ethoxyphenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2293553
2-fluoro-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 881699
2-{4-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-ethoxyphenoxy}-N-(3-methylphenyl)acetamide
CID 1003934

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide?
The IUPAC name of N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide (CID 154574284) is N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide?
The canonical SMILES for N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide is CC(=O)Nc1ccc(F)cc1Oc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1.
What is the InChIKey of N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide?
The InChIKey is BUUXJINEEYVHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O4S/c1-10(24)21-15-7-4-12(20)9-16(15)27-13-5-2-11(3-6-13)8-14-17(25)22-19(28)23-18(14)26/h2-9H,1H3,(H,21,24)(H2,22,23,25,26,28).
What are the key properties of N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide?
N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide has a molecular weight of 399.40 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]-4-fluorophenyl]acetamide is sourced from PubChem (CID 154574284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).