2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium

C38H39N7OPS2+ — CID 159279407

IUPAC2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
SMILESCNC(=S)NN=C(C(=NNC(=S)NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C38H38N7OPS2/c1-40-37(48)44-42-36(30-22-24-31(39)25-23-30)35(29-14-6-2-7-15-29)43-45-38(49)41-26-27-46-28-47(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-25H,26-28H2,1H3,(H5-,39,40,41,42,43,44,45,48,49)/p+1
InChIKeyBONWHLNEUPTTAI-UHFFFAOYSA-O
MW704.89 g/mol
LogP4.90
Rot. Bonds13

About 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium

2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium (PubChem CID 159279407) has the molecular formula C38H39N7OPS2+ and a molecular weight of 704.89 g/mol. Its IUPAC name is 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
PubChem CID159279407
Molecular FormulaC38H39N7OPS2+
Molecular Weight704.89 g/mol
Exact Mass704.24
IUPAC Name2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
SMILESCNC(=S)NN=C(C(=NNC(=S)NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C38H38N7OPS2/c1-40-37(48)44-42-36(30-22-24-31(39)25-23-30)35(29-14-6-2-7-15-29)43-45-38(49)41-26-27-46-28-47(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-25H,26-28H2,1H3,(H5-,39,40,41,42,43,44,45,48,49)/p+1
InChIKeyBONWHLNEUPTTAI-UHFFFAOYSA-O
XLogP4.90
TPSA108.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.89
LogP ≤ 54.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 160766069
[[[2-(4-bromophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158385933
[[[1-[4-(methylamino)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]carbamothioylamino]methyl-triphenylphosphanium
CID 158749013
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
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
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
O-ethyl N-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-2-phenylethylidene]amino]carbamothioate
CID 146412293
1-[4-(2-amino-3-methylbutan-2-yl)oxy-2-methylbutan-2-yl]-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyridin-3-ylethylidene]amino]thiourea
CID 154933046
1-[[1-(4-methoxyphenyl)-2-(methylcarbamothioylhydrazinylidene)-2-(4-methylphenyl)ethylidene]amino]-3-methylthiourea
CID 160820655
copper;N-methyl-N'-[[1-(4-methylphenyl)-2-phenyl-2-[[sulfido-(triphenylphosphaniumylmethylamino)methylidene]hydrazinylidene]ethylidene]amino]carbamimidothioate;bromide
CID 158153574

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The IUPAC name of 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium (CID 159279407) is 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium.
What is the SMILES notation for 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The canonical SMILES for 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium is CNC(=S)NN=C(C(=NNC(=S)NCCOC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(N)cc1.
What is the InChIKey of 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The InChIKey is BONWHLNEUPTTAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H38N7OPS2/c1-40-37(48)44-42-36(30-22-24-31(39)25-23-30)35(29-14-6-2-7-15-29)43-45-38(49)41-26-27-46-28-47(32-16-8-3-9-17-32,33-18-10-4-11-19-33)34-20-12-5-13-21-34/h2-25H,26-28H2,1H3,(H5-,39,40,41,42,43,44,45,48,49)/p+1.
What are the key properties of 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium has a molecular weight of 704.89 g/mol, XLogP of 4.90, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium is sourced from PubChem (CID 159279407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).