2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide

C55H51N5S — CID 142519479

IUPAC2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
SMILESC=NC(N/C(=N\Cc1ccccc1)c1cccc(C)c1-c1cc(Cc2sc3ccccc3c2/N=C(\N)c2cccc(-c3ccccc3)c2)ccc1C(C)CC)c1ccccc1
InChIInChI=1S/C55H51N5S/c1-5-37(2)45-32-31-40(34-50-52(46-28-15-16-30-49(46)61-50)59-53(56)44-27-18-26-43(35-44)41-22-11-7-12-23-41)33-48(45)51-38(3)19-17-29-47(51)55(58-36-39-20-9-6-10-21-39)60-54(57-4)42-24-13-8-14-25-42/h6-33,35,37,54H,4-5,34,36H2,1-3H3,(H2,56,59)(H,58,60)
InChIKeyMUEMFDYXFYOEHA-UHFFFAOYSA-N
MW814.12 g/mol
LogP13.62
Rot. Bonds14

About 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide

2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide (PubChem CID 142519479) has the molecular formula C55H51N5S and a molecular weight of 814.12 g/mol. Its IUPAC name is 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
PubChem CID142519479
Molecular FormulaC55H51N5S
Molecular Weight814.12 g/mol
Exact Mass813.39
IUPAC Name2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
SMILESC=NC(N/C(=N\Cc1ccccc1)c1cccc(C)c1-c1cc(Cc2sc3ccccc3c2/N=C(\N)c2cccc(-c3ccccc3)c2)ccc1C(C)CC)c1ccccc1
InChIInChI=1S/C55H51N5S/c1-5-37(2)45-32-31-40(34-50-52(46-28-15-16-30-49(46)61-50)59-53(56)44-27-18-26-43(35-44)41-22-11-7-12-23-41)33-48(45)51-38(3)19-17-29-47(51)55(58-36-39-20-9-6-10-21-39)60-54(57-4)42-24-13-8-14-25-42/h6-33,35,37,54H,4-5,34,36H2,1-3H3,(H2,56,59)(H,58,60)
InChIKeyMUEMFDYXFYOEHA-UHFFFAOYSA-N
XLogP13.62
TPSA75.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.12
LogP ≤ 513.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'-benzyl-3-chloro-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide
CID 144914640
N'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N-benzylmethanimine;3-N'-[2-[(3-cyclohexa-1,3-dien-1-ylphenyl)methyl]-1-benzothiophen-3-yl]-9,9-dimethyl-5-N'-methylidenespiro[anthracene-10,9'-fluorene]-3',5'-dicarboximidamide;toluene
CID 142480269
2-hydroxy-N-[methylamino(phenyl)methyl]-N'-[(4-phenylphenyl)methyl]benzenecarboximidamide
CID 137097188
N-[amino-(3-phenylphenyl)methylidene]-N'-benzylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene-21-carboximidamide
CID 145340289
N'-(2-benzyl-1-benzothiophen-3-yl)-3-(10-thia-25-azaheptacyclo[15.11.0.02,14.03,11.04,9.018,26.019,24]octacosa-1(17),2(14),3(11),4,6,8,12,15,18(26),19,21,23,27-tridecaen-25-yl)benzenecarboximidamide
CID 142289922
N'-benzyldibenzothiophene-1-carboximidamide
CID 145448040
N'-benzyl-3-[4-[12-(3-isocyanophenyl)chrysen-6-yl]naphthalen-1-yl]benzenecarboximidamide
CID 164766385
N'-benzyl-3-[5-[3-(N'-benzylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
CID 169205876
N-[amino(phenyl)methylidene]-N'-[(4-phenylphenyl)methyl]-3-[2-(3-phenylphenyl)phenyl]benzenecarboximidamide
CID 171052549
N'-[N-benzyl-C-[3-(3-phenylphenyl)phenyl]carbonimidoyl]-9,9-dimethylfluorene-4-carboximidamide
CID 145237270
(3R)-3-methyl-N-[2-(1-phenylethenyl)-1-benzothiophen-3-yl]pentan-2-imine
CID 145198857

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The IUPAC name of 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide (CID 142519479) is 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide.
What is the SMILES notation for 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The canonical SMILES for 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide is C=NC(N/C(=N\Cc1ccccc1)c1cccc(C)c1-c1cc(Cc2sc3ccccc3c2/N=C(\N)c2cccc(-c3ccccc3)c2)ccc1C(C)CC)c1ccccc1.
What is the InChIKey of 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
The InChIKey is MUEMFDYXFYOEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N5S/c1-5-37(2)45-32-31-40(34-50-52(46-28-15-16-30-49(46)61-50)59-53(56)44-27-18-26-43(35-44)41-22-11-7-12-23-41)33-48(45)51-38(3)19-17-29-47(51)55(58-36-39-20-9-6-10-21-39)60-54(57-4)42-24-13-8-14-25-42/h6-33,35,37,54H,4-5,34,36H2,1-3H3,(H2,56,59)(H,58,60).
What are the key properties of 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide?
2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide has a molecular weight of 814.12 g/mol, XLogP of 13.62, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3-[[amino-(3-phenylphenyl)methylidene]amino]-1-benzothiophen-2-yl]methyl]-2-butan-2-ylphenyl]-N'-benzyl-3-methyl-N-[(methylideneamino)-phenylmethyl]benzenecarboximidamide is sourced from PubChem (CID 142519479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).