benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride

C18H23AuBrCl2N4S+ — CID 71592464

IUPACbenzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride
SMILESC/C(=N\N=C(\N)[S-])c1ccc(Br)cc1.C[NH+](C)Cc1ccccc1.[Au+3].[Cl-].[Cl-]
InChIInChI=1S/C9H10BrN3S.C9H13N.Au.2ClH/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-7H,8H2,1-2H3;;2*1H/q;;+3;;/p-2/b12-6+;;;;
InChIKeyZVAIIVDLKIPGCI-UNJAHYAHSA-L
MW675.25 g/mol
LogP-3.63
Rot. Bonds4

About benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride

benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride (PubChem CID 71592464) has the molecular formula C18H23AuBrCl2N4S+ and a molecular weight of 675.25 g/mol. Its IUPAC name is benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride.

Molecular Properties

Compound Namebenzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride
PubChem CID71592464
Molecular FormulaC18H23AuBrCl2N4S+
Molecular Weight675.25 g/mol
Exact Mass672.99
IUPAC Namebenzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride
SMILESC/C(=N\N=C(\N)[S-])c1ccc(Br)cc1.C[NH+](C)Cc1ccccc1.[Au+3].[Cl-].[Cl-]
InChIInChI=1S/C9H10BrN3S.C9H13N.Au.2ClH/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-7H,8H2,1-2H3;;2*1H/q;;+3;;/p-2/b12-6+;;;;
InChIKeyZVAIIVDLKIPGCI-UNJAHYAHSA-L
XLogP-3.63
TPSA55.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.25
LogP ≤ 5-3.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-benzyl-3-[(E)-1-(4-bromophenyl)ethylideneamino]thiourea
CID 9629092
1-Benzyl-3-[1-(4-bromophenyl)ethylideneamino]thiourea
CID 3639254
3-[(E)-1-(3-bromophenyl)ethylideneamino]isothiourea; N,N-dimethyl-1-phenyl-methanamine; gold(3+)
CID 71592425
3-[(E)-1-(3-bromophenyl)propylideneamino]isothiourea; N,N-dimethyl-1-phenyl-methanamine; gold(3+)
CID 71592426
2-(4-bromophenyl)-2-imino-N-methyl-1-phenylethanamine;methanamine
CID 143629771
N-[(4-bromophenyl)methyl]-1-[(6R)-6-methylcyclohexa-1,3-dien-1-yl]-3-methylimino-3-phenylprop-1-en-1-amine
CID 173853228
1-benzyl-3-[(Z)-1-(4-bromophenyl)ethylideneamino]thiourea
CID 5882674
(3Z)-3-(4-bromophenyl)-3-[(E)-[1-(4-bromophenyl)-3-(dimethylamino)propylidene]hydrazinylidene]-N,N-dimethylpropan-1-amine;dihydrochloride
CID 53360812
N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 54757872
N'-[(E)-1-(3-bromophenyl)propylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 54757873
N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
CID 54757967
2-(4-bromophenyl)-2-imino-N-methyl-1-phenylethanamine
CID 143629772

Frequently Asked Questions

What is the IUPAC name of benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride?
The IUPAC name of benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride (CID 71592464) is benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride.
What is the SMILES notation for benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride?
The canonical SMILES for benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride is C/C(=N\N=C(\N)[S-])c1ccc(Br)cc1.C[NH+](C)Cc1ccccc1.[Au+3].[Cl-].[Cl-].
What is the InChIKey of benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride?
The InChIKey is ZVAIIVDLKIPGCI-UNJAHYAHSA-L. The full InChI is InChI=1S/C9H10BrN3S.C9H13N.Au.2ClH/c1-6(12-13-9(11)14)7-2-4-8(10)5-3-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-7H,8H2,1-2H3;;2*1H/q;;+3;;/p-2/b12-6+;;;;.
What are the key properties of benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride?
benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride has a molecular weight of 675.25 g/mol, XLogP of -3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)azanium;N'-[(E)-1-(4-bromophenyl)ethylideneamino]carbamimidothioate;gold(3+);dichloride is sourced from PubChem (CID 71592464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).