[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium

C36H33BrN6PS2+ — CID 158385933

IUPAC[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
SMILESCNC(=S)NN=C(C(=NNC(=S)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C36H32BrN6PS2/c1-38-35(45)42-40-34(28-22-24-29(37)25-23-28)33(27-14-6-2-7-15-27)41-43-36(46)39-26-44(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26H2,1H3,(H3-,38,39,40,41,42,43,45,46)/p+1
InChIKeyBDEKEPPNKIXUKB-UHFFFAOYSA-O
MW724.71 g/mol
LogP6.07
Rot. Bonds10

About [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium

[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium (PubChem CID 158385933) has the molecular formula C36H33BrN6PS2+ and a molecular weight of 724.71 g/mol. Its IUPAC name is [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium.

Molecular Properties

Compound Name[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
PubChem CID158385933
Molecular FormulaC36H33BrN6PS2+
Molecular Weight724.71 g/mol
Exact Mass723.11
IUPAC Name[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
SMILESCNC(=S)NN=C(C(=NNC(=S)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C36H32BrN6PS2/c1-38-35(45)42-40-34(28-22-24-29(37)25-23-28)33(27-14-6-2-7-15-27)41-43-36(46)39-26-44(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26H2,1H3,(H3-,38,39,40,41,42,43,45,46)/p+1
InChIKeyBDEKEPPNKIXUKB-UHFFFAOYSA-O
XLogP6.07
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.71
LogP ≤ 56.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 159279407
2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 160766069
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
1-[(E)-[(4-bromophenyl)-pyridin-2-ylmethylidene]amino]-3-methylthiourea
CID 54757236
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
(2Z)-N-methyl-2-phenyl-2-(phenylcarbamothioylhydrazinylidene)acetamide
CID 89330128
1-ethyl-3-[[2-(ethylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-2-ylethylidene]amino]thiourea
CID 161470445
1-[[1-(4-bromophenyl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-(2,2,2-trifluoroethyl)thiourea
CID 153080280
1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
CID 154933035

Frequently Asked Questions

What is the IUPAC name of [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium?
The IUPAC name of [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium (CID 158385933) is [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium.
What is the SMILES notation for [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium?
The canonical SMILES for [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium is CNC(=S)NN=C(C(=NNC(=S)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium?
The InChIKey is BDEKEPPNKIXUKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H32BrN6PS2/c1-38-35(45)42-40-34(28-22-24-29(37)25-23-28)33(27-14-6-2-7-15-27)41-43-36(46)39-26-44(30-16-8-3-9-17-30,31-18-10-4-11-19-31)32-20-12-5-13-21-32/h2-25H,26H2,1H3,(H3-,38,39,40,41,42,43,45,46)/p+1.
What are the key properties of [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium?
[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium has a molecular weight of 724.71 g/mol, XLogP of 6.07, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium is sourced from PubChem (CID 158385933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).