dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid

C28H27N5O2S2 — CID 160789565

IUPACdipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid
SMILESO=C(c1ccccn1)c1ccccn1.ON=C(c1ccccc1)c1ccccn1.S=C(S)N1CCCC1
InChIInChI=1S/C12H10N2O.C11H8N2O.C5H9NS2/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;7-5(8)6-3-1-2-4-6/h1-9,15H;1-8H;1-4H2,(H,7,8)
InChIKeySBQSSIIUFHOFFQ-UHFFFAOYSA-N
MW529.69 g/mol
LogP5.31
Rot. Bonds4

About dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid

dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid (PubChem CID 160789565) has the molecular formula C28H27N5O2S2 and a molecular weight of 529.69 g/mol. Its IUPAC name is dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid.

Molecular Properties

Compound Namedipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid
PubChem CID160789565
Molecular FormulaC28H27N5O2S2
Molecular Weight529.69 g/mol
Exact Mass529.16
IUPAC Namedipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid
SMILESO=C(c1ccccn1)c1ccccn1.ON=C(c1ccccc1)c1ccccn1.S=C(S)N1CCCC1
InChIInChI=1S/C12H10N2O.C11H8N2O.C5H9NS2/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;7-5(8)6-3-1-2-4-6/h1-9,15H;1-8H;1-4H2,(H,7,8)
InChIKeySBQSSIIUFHOFFQ-UHFFFAOYSA-N
XLogP5.31
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.69
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine
CID 135427108
(NE)-N-[pyridin-2-yl(pyridin-4-yl)methylidene]hydroxylamine
CID 137180821
1-(azepan-1-yl)-2-pyridin-2-ylethane-1,2-dione
CID 101170127
N-[pyridin-2-yl(pyridin-3-yl)methylidene]hydroxylamine
CID 137225687
CID 173156131
CID 173156131
(NE)-N-[phenyl(pyrrolidin-1-yl)methylidene]hydroxylamine
CID 15190945
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
N-[(3-chlorophenyl)-pyridin-2-ylmethylidene]hydroxylamine
CID 142699149
cerium(3+);tris(N-oxido-1-phenyl-1-pyridin-2-ylmethanimine)
CID 50910437
cerium(3+);tris((E)-N-oxido-1-phenyl-1-pyridin-2-ylmethanimine);chloride
CID 54608591
gadolinium;pyridine-2-carboxylic acid
CID 175231422
copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
CID 139144534

Frequently Asked Questions

What is the IUPAC name of dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid?
The IUPAC name of dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid (CID 160789565) is dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid.
What is the SMILES notation for dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid?
The canonical SMILES for dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid is O=C(c1ccccn1)c1ccccn1.ON=C(c1ccccc1)c1ccccn1.S=C(S)N1CCCC1.
What is the InChIKey of dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid?
The InChIKey is SBQSSIIUFHOFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O.C11H8N2O.C5H9NS2/c15-14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11;14-11(9-5-1-3-7-12-9)10-6-2-4-8-13-10;7-5(8)6-3-1-2-4-6/h1-9,15H;1-8H;1-4H2,(H,7,8).
What are the key properties of dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid?
dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid has a molecular weight of 529.69 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipyridin-2-ylmethanone;N-[phenyl(pyridin-2-yl)methylidene]hydroxylamine;pyrrolidine-1-carbodithioic acid is sourced from PubChem (CID 160789565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).