N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride

C18H22AuBrCl2N4S-2 — CID 54757872

IUPACN'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
SMILESC/C(=N\N=C(\N)[S-])c1cccc(Br)c1.CN(C)Cc1[c-]cccc1.Cl.Cl[Au]
InChIInChI=1S/C9H10BrN3S.C9H12N.Au.2ClH/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-6H,8H2,1-2H3;;2*1H/q;-1;+1;;/p-2/b12-6+;;;;
InChIKeyJZHZBFQNRZCVCH-UNJAHYAHSA-L
MW674.25 g/mol
LogP4.69
Rot. Bonds4

About N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride

N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride (PubChem CID 54757872) has the molecular formula C18H22AuBrCl2N4S-2 and a molecular weight of 674.25 g/mol. Its IUPAC name is N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride.

Molecular Properties

Compound NameN'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
PubChem CID54757872
Molecular FormulaC18H22AuBrCl2N4S-2
Molecular Weight674.25 g/mol
Exact Mass671.98
IUPAC NameN'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride
SMILESC/C(=N\N=C(\N)[S-])c1cccc(Br)c1.CN(C)Cc1[c-]cccc1.Cl.Cl[Au]
InChIInChI=1S/C9H10BrN3S.C9H12N.Au.2ClH/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-6H,8H2,1-2H3;;2*1H/q;-1;+1;;/p-2/b12-6+;;;;
InChIKeyJZHZBFQNRZCVCH-UNJAHYAHSA-L
XLogP4.69
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.25
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride?
The IUPAC name of N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride (CID 54757872) is N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride.
What is the SMILES notation for N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride?
The canonical SMILES for N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride is C/C(=N\N=C(\N)[S-])c1cccc(Br)c1.CN(C)Cc1[c-]cccc1.Cl.Cl[Au].
What is the InChIKey of N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride?
The InChIKey is JZHZBFQNRZCVCH-UNJAHYAHSA-L. The full InChI is InChI=1S/C9H10BrN3S.C9H12N.Au.2ClH/c1-6(12-13-9(11)14)7-3-2-4-8(10)5-7;1-10(2)8-9-6-4-3-5-7-9;;;/h2-5H,1H3,(H3,11,13,14);3-6H,8H2,1-2H3;;2*1H/q;-1;+1;;/p-2/b12-6+;;;;.
What are the key properties of N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride?
N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride has a molecular weight of 674.25 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-(3-bromophenyl)ethylideneamino]carbamimidothioate;chlorogold;N,N-dimethyl-1-phenylmethanamine;hydrochloride is sourced from PubChem (CID 54757872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).