aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate

C14H14AlBN4O2S — CID 90661699

IUPACaluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate
SMILESC/C(=N\N=C(\N)[S-])c1ccccn1.[Al+3].[O-]B([O-])c1ccccc1
InChIInChI=1S/C8H10N4S.C6H5BO2.Al/c1-6(11-12-8(9)13)7-4-2-3-5-10-7;8-7(9)6-4-2-1-3-5-6;/h2-5H,1H3,(H3,9,12,13);1-5H;/q;-2;+3/p-1/b11-6+;;
InChIKeyYRIMWFAAWBCDGM-QVLKBJGCSA-M
MW340.15 g/mol
LogP-1.61
Rot. Bonds3

About aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate

aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate (PubChem CID 90661699) has the molecular formula C14H14AlBN4O2S and a molecular weight of 340.15 g/mol. Its IUPAC name is aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate.

Molecular Properties

Compound Namealuminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate
PubChem CID90661699
Molecular FormulaC14H14AlBN4O2S
Molecular Weight340.15 g/mol
Exact Mass340.07
IUPAC Namealuminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate
SMILESC/C(=N\N=C(\N)[S-])c1ccccn1.[Al+3].[O-]B([O-])c1ccccc1
InChIInChI=1S/C8H10N4S.C6H5BO2.Al/c1-6(11-12-8(9)13)7-4-2-3-5-10-7;8-7(9)6-4-2-1-3-5-6;/h2-5H,1H3,(H3,9,12,13);1-5H;/q;-2;+3/p-1/b11-6+;;
InChIKeyYRIMWFAAWBCDGM-QVLKBJGCSA-M
XLogP-1.61
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 5-1.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

CID 152756166
CID 152756166
[(E)-furan-2-ylmethylideneamino]urea;manganese;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate
CID 10573051
copper;(E)-benzylsulfanyl-[(E)-1-pyridin-2-ylethylidenehydrazinylidene]-sulfidomethane;chloride
CID 139024330
N-methyl-1-pyridin-2-ylethanimine
CID 12970828
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
palladium(2+);bis(2-(1-pyridin-2-ylethylideneamino)benzenethiolate)
CID 10650522
ethyl (Z)-3-ethoxy-3-hydroxy-2-[(E)-N'-[(Z)-1-pyridin-2-ylethylideneamino]carbamimidoyl]prop-2-enoate
CID 135681168
copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
CID 50909621
bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
CID 5036858
[(E)-1-pyridin-2-ylethylideneamino]methanol
CID 121226769
N-methoxy-1-pyridin-2-ylethanimine
CID 87078601
2-(1-pyridin-2-ylethylideneamino)benzenethiol
CID 135426936

Frequently Asked Questions

What is the IUPAC name of aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate?
The IUPAC name of aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate (CID 90661699) is aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate.
What is the SMILES notation for aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate?
The canonical SMILES for aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate is C/C(=N\N=C(\N)[S-])c1ccccn1.[Al+3].[O-]B([O-])c1ccccc1.
What is the InChIKey of aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate?
The InChIKey is YRIMWFAAWBCDGM-QVLKBJGCSA-M. The full InChI is InChI=1S/C8H10N4S.C6H5BO2.Al/c1-6(11-12-8(9)13)7-4-2-3-5-10-7;8-7(9)6-4-2-1-3-5-6;/h2-5H,1H3,(H3,9,12,13);1-5H;/q;-2;+3/p-1/b11-6+;;.
What are the key properties of aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate?
aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate has a molecular weight of 340.15 g/mol, XLogP of -1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum;dioxido(phenyl)borane;N'-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate is sourced from PubChem (CID 90661699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).