1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

C21H16ClFN4O3S — CID 171151170

IUPAC1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCC1=NN(c2ccccc2)C(=O)C1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O.Cl
InChIInChI=1S/C21H15FN4O3S.ClH/c1-12-14(20(29)26(24-12)13-7-3-2-4-8-13)11-15-18(27)23-21(30)25(19(15)28)17-10-6-5-9-16(17)22;/h2-11,14H,1H3,(H,23,27,30);1H
InChIKeyRBYRGTKBWDZUHJ-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.96
Rot. Bonds3

About 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride

1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (PubChem CID 171151170) has the molecular formula C21H16ClFN4O3S and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.

Molecular Properties

Compound Name1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
PubChem CID171151170
Molecular FormulaC21H16ClFN4O3S
Molecular Weight458.90 g/mol
Exact Mass458.06
IUPAC Name1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride
SMILESCC1=NN(c2ccccc2)C(=O)C1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O.Cl
InChIInChI=1S/C21H15FN4O3S.ClH/c1-12-14(20(29)26(24-12)13-7-3-2-4-8-13)11-15-18(27)23-21(30)25(19(15)28)17-10-6-5-9-16(17)22;/h2-11,14H,1H3,(H,23,27,30);1H
InChIKeyRBYRGTKBWDZUHJ-UHFFFAOYSA-N
XLogP2.96
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.96
H-Bond Donors ≤ 51
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

(5Z)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40782892
(5E)-1-(4-chlorophenyl)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 98353760
(5Z)-1-methyl-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 40566398
(5E)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrochloride
CID 163326796
1-(4-bromophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione;hydrochloride
CID 171151008
5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2875921
(5E)-1-(4-methoxyphenyl)-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 40988989
(5Z)-1-(2-fluorophenyl)-5-[(E)-3-phenylprop-2-enylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1387099
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(2-fluorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1345616
1-(2-fluorophenyl)-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3638426
(5E)-1-(2-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 802131
5-[3-[[1-(2-fluorophenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzene-1,3-dicarboxylic acid
CID 3508017

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The IUPAC name of 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride (CID 171151170) is 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride.
What is the SMILES notation for 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The canonical SMILES for 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is CC1=NN(c2ccccc2)C(=O)C1C=C1C(=O)NC(=S)N(c2ccccc2F)C1=O.Cl.
What is the InChIKey of 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
The InChIKey is RBYRGTKBWDZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S.ClH/c1-12-14(20(29)26(24-12)13-7-3-2-4-8-13)11-15-18(27)23-21(30)25(19(15)28)17-10-6-5-9-16(17)22;/h2-11,14H,1H3,(H,23,27,30);1H.
What are the key properties of 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride?
1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride has a molecular weight of 458.90 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-5-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione;hydrochloride is sourced from PubChem (CID 171151170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).