methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate

C45H43N5OS — CID 85028100

IUPACmethyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate
SMILESCS/C(=N\c1ccccc1)N(C(=C(N(C)c1ccccc1)N(C(=O)c1ccccc1)c1ccc(C)cc1)N(C)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C45H43N5OS/c1-34-26-30-40(31-27-34)49(44(51)36-18-10-6-11-19-36)42(47(3)38-22-14-8-15-23-38)43(48(4)39-24-16-9-17-25-39)50(41-32-28-35(2)29-33-41)45(52-5)46-37-20-12-7-13-21-37/h6-33H,1-5H3/b43-42?,46-45-
InChIKeyAUVGWOPAWXVHRI-QJILOZKESA-N
MW701.94 g/mol
LogP10.91
Rot. Bonds10

About methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate

methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate (PubChem CID 85028100) has the molecular formula C45H43N5OS and a molecular weight of 701.94 g/mol. Its IUPAC name is methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate.

Molecular Properties

Compound Namemethyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate
PubChem CID85028100
Molecular FormulaC45H43N5OS
Molecular Weight701.94 g/mol
Exact Mass701.32
IUPAC Namemethyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate
SMILESCS/C(=N\c1ccccc1)N(C(=C(N(C)c1ccccc1)N(C(=O)c1ccccc1)c1ccc(C)cc1)N(C)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C45H43N5OS/c1-34-26-30-40(31-27-34)49(44(51)36-18-10-6-11-19-36)42(47(3)38-22-14-8-15-23-38)43(48(4)39-24-16-9-17-25-39)50(41-32-28-35(2)29-33-41)45(52-5)46-37-20-12-7-13-21-37/h6-33H,1-5H3/b43-42?,46-45-
InChIKeyAUVGWOPAWXVHRI-QJILOZKESA-N
XLogP10.91
TPSA42.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.94
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[1-(N-benzoyl-4-methylanilino)ethenyl]-N-(4-methylphenyl)benzamide
CID 13213795
N-methyl-N'-(4-methylphenyl)-N-phenylethanimidamide
CID 71332209
N-benzoyl-N-[4-(dibenzoylamino)phenyl]benzamide
CID 171577154
N-[(Z)-ethylideneamino]-4-methyl-N-phenylbenzamide
CID 23275030
N-[4-[(1-amino-2-chloroethylidene)amino]phenyl]-N-methylbenzamide
CID 169368407
1,1-dimethyl-3-(4-methylphenyl)-3-phenylurea
CID 15856392
N-acetyl-4-methyl-N-(4-methylphenyl)benzamide
CID 163721412
N-(4-methoxyphenyl)-N-[C-(4-methylphenyl)-N-phenylcarbonimidoyl]-4-nitrobenzamide
CID 4779222
N-methyl-3-[methyl-(4-methylphenyl)sulfamoyl]-N-phenylbenzamide
CID 26536520
N,N,N'-triphenylbenzenecarboximidamide;hydrochloride
CID 163338390
N-[3-[benzoyl(methyl)amino]phenyl]-N-methylbenzamide
CID 59642334
N-benzoyl-4-methylbenzohydrazide
CID 174274321

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate?
The IUPAC name of methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate (CID 85028100) is methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate.
What is the SMILES notation for methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate?
The canonical SMILES for methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate is CS/C(=N\c1ccccc1)N(C(=C(N(C)c1ccccc1)N(C(=O)c1ccccc1)c1ccc(C)cc1)N(C)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate?
The InChIKey is AUVGWOPAWXVHRI-QJILOZKESA-N. The full InChI is InChI=1S/C45H43N5OS/c1-34-26-30-40(31-27-34)49(44(51)36-18-10-6-11-19-36)42(47(3)38-22-14-8-15-23-38)43(48(4)39-24-16-9-17-25-39)50(41-32-28-35(2)29-33-41)45(52-5)46-37-20-12-7-13-21-37/h6-33H,1-5H3/b43-42?,46-45-.
What are the key properties of methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate?
methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate has a molecular weight of 701.94 g/mol, XLogP of 10.91, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(N-benzoyl-4-methylanilino)-1,2-bis(N-methylanilino)ethenyl]-N-(4-methylphenyl)-N'-phenylcarbamimidothioate is sourced from PubChem (CID 85028100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).