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

C40H42N6OPS2+ — CID 160766069

IUPAC2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
SMILESCCc1ccc(C(=NNC(=S)NC)C(=NNC(=S)NCCOC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41N6OPS2/c1-3-31-24-26-33(27-25-31)38(43-45-39(49)41-2)37(32-16-8-4-9-17-32)44-46-40(50)42-28-29-47-30-48(34-18-10-5-11-19-34,35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-27H,3,28-30H2,1-2H3,(H3-,41,42,43,44,45,46,49,50)/p+1
InChIKeyKWKYYKGOVDBYQU-UHFFFAOYSA-O
MW717.93 g/mol
LogP5.88
Rot. Bonds14

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

2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium (PubChem CID 160766069) has the molecular formula C40H42N6OPS2+ and a molecular weight of 717.93 g/mol. Its IUPAC name is 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium.

Molecular Properties

Compound Name2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
PubChem CID160766069
Molecular FormulaC40H42N6OPS2+
Molecular Weight717.93 g/mol
Exact Mass717.26
IUPAC Name2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
SMILESCCc1ccc(C(=NNC(=S)NC)C(=NNC(=S)NCCOC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H41N6OPS2/c1-3-31-24-26-33(27-25-31)38(43-45-39(49)41-2)37(32-16-8-4-9-17-32)44-46-40(50)42-28-29-47-30-48(34-18-10-5-11-19-34,35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-27H,3,28-30H2,1-2H3,(H3-,41,42,43,44,45,46,49,50)/p+1
InChIKeyKWKYYKGOVDBYQU-UHFFFAOYSA-O
XLogP5.88
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.93
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[[2-(4-aminophenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium
CID 159279407
[[[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
N-[[1-(4-ethylphenyl)-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]propanethioamide
CID 157307178
copper;N-methyl-N'-[[1-[4-(methylamino)phenyl]-2-[[sulfido-[2-(triphenylphosphaniumylmethoxy)ethylamino]methylidene]hydrazinylidene]propylidene]amino]carbamimidothioate;bromide
CID 160621494
N-[4-[N-(methylcarbamothioylamino)-C-[C-phenyl-N-(propanethioylamino)carbonimidoyl]carbonimidoyl]phenyl]acetamide
CID 158365258
1-(2-methoxyethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 6038171
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)-1-(4-formylphenyl)-2-phenylethylidene]amino]-3-methylthiourea
CID 142539195
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)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)-1-phenyl-2-pyrimidin-2-ylethylidene]amino]thiourea
CID 154933035
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
CID 54119052

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The IUPAC name of 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium (CID 160766069) is 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium.
What is the SMILES notation for 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The canonical SMILES for 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium is CCc1ccc(C(=NNC(=S)NC)C(=NNC(=S)NCCOC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
The InChIKey is KWKYYKGOVDBYQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H41N6OPS2/c1-3-31-24-26-33(27-25-31)38(43-45-39(49)41-2)37(32-16-8-4-9-17-32)44-46-40(50)42-28-29-47-30-48(34-18-10-5-11-19-34,35-20-12-6-13-21-35)36-22-14-7-15-23-36/h4-27H,3,28-30H2,1-2H3,(H3-,41,42,43,44,45,46,49,50)/p+1.
What are the key properties of 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium?
2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium has a molecular weight of 717.93 g/mol, XLogP of 5.88, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-ethylphenyl)-2-(methylcarbamothioylhydrazinylidene)-1-phenylethylidene]amino]carbamothioylamino]ethoxymethyl-triphenylphosphanium is sourced from PubChem (CID 160766069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).