gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)

C30H30GaN8S2+ — CID 86574543

IUPACgallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)
SMILESC/C(=N\N/C([S-])=N/c1ccc(C)cc1)c1ccccn1.C/C(=N\N/C([S-])=N\c1ccc(C)cc1)c1ccccn1.[Ga+3]
InChIInChI=1S/2C15H16N4S.Ga/c2*1-11-6-8-13(9-7-11)17-15(20)19-18-12(2)14-5-3-4-10-16-14;/h2*3-10H,1-2H3,(H2,17,19,20);/q;;+3/p-2/b2*18-12+;
InChIKeySKQQDCIMSDYHGL-XCSIXQCQSA-L
MW636.48 g/mol
LogP5.50
Rot. Bonds6

About gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)

gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate) (PubChem CID 86574543) has the molecular formula C30H30GaN8S2+ and a molecular weight of 636.48 g/mol. Its IUPAC name is gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate).

Molecular Properties

Compound Namegallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)
PubChem CID86574543
Molecular FormulaC30H30GaN8S2+
Molecular Weight636.48 g/mol
Exact Mass635.13
IUPAC Namegallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)
SMILESC/C(=N\N/C([S-])=N/c1ccc(C)cc1)c1ccccn1.C/C(=N\N/C([S-])=N\c1ccc(C)cc1)c1ccccn1.[Ga+3]
InChIInChI=1S/2C15H16N4S.Ga/c2*1-11-6-8-13(9-7-11)17-15(20)19-18-12(2)14-5-3-4-10-16-14;/h2*3-10H,1-2H3,(H2,17,19,20);/q;;+3/p-2/b2*18-12+;
InChIKeySKQQDCIMSDYHGL-XCSIXQCQSA-L
XLogP5.50
TPSA99.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.48
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

zinc bis(N-(dipyridin-2-ylmethylideneamino)-N'-phenylcarbamimidothioate)
CID 25193925
(1-pyridin-2-ylethylideneamino)carbamodithioic acid
CID 71331582
1-methyl-3-(1-pyridin-2-ylethylideneamino)thiourea
CID 3005983
aluminum (1-pyridin-2-ylethylideneamino)thiourea
CID 50910891
(1-pyridin-2-ylethylideneamino)thiourea;rhodium
CID 175077366
N-(4-chlorophenyl)-1-pyridin-2-ylethanimine
CID 15815211
N,N'-bis(1-pyridin-2-ylethylideneamino)pentanediamide
CID 4258546
(2E)-2-hydroxyimino-N-[(E)-1-pyridin-2-ylethylideneamino]propanamide
CID 139074285
bis(N-(dipyridin-2-ylmethylideneamino)-N'-methylcarbamimidothioate);manganese(2+)
CID 25193515
2-amino-N'-methyl-N-[(Z)-1-pyridin-2-ylethylideneamino]ethanimidamide
CID 123895161
trimethyl-[2-oxo-2-[(2E)-2-(1-pyridin-2-ylethylidene)hydrazinyl]ethyl]azanium
CID 15703229
[2-(1-pyridin-2-ylethylidene)hydrazinyl]methanethiol
CID 173340240

Frequently Asked Questions

What is the IUPAC name of gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)?
The IUPAC name of gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate) (CID 86574543) is gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate).
What is the SMILES notation for gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)?
The canonical SMILES for gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate) is C/C(=N\N/C([S-])=N/c1ccc(C)cc1)c1ccccn1.C/C(=N\N/C([S-])=N\c1ccc(C)cc1)c1ccccn1.[Ga+3].
What is the InChIKey of gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)?
The InChIKey is SKQQDCIMSDYHGL-XCSIXQCQSA-L. The full InChI is InChI=1S/2C15H16N4S.Ga/c2*1-11-6-8-13(9-7-11)17-15(20)19-18-12(2)14-5-3-4-10-16-14;/h2*3-10H,1-2H3,(H2,17,19,20);/q;;+3/p-2/b2*18-12+;.
What are the key properties of gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate)?
gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate) has a molecular weight of 636.48 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for gallium bis(N'-(4-methylphenyl)-N-[(E)-1-pyridin-2-ylethylideneamino]carbamimidothioate) is sourced from PubChem (CID 86574543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).