1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine

C47H52N10O5S — CID 172955695

IUPAC1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
SMILESCCc1cccc(N=C=S)c1.CCc1cccc(Nc2nc3cc(Oc4ccnc(/C=N\OC)c4)ccc3n2C)c1.CNc1ccc(Oc2ccnc(/C=N\OC)c2)cc1N.CO
InChIInChI=1S/C23H23N5O2.C14H16N4O2.C9H9NS.CH4O/c1-4-16-6-5-7-17(12-16)26-23-27-21-14-19(8-9-22(21)28(23)2)30-20-10-11-24-18(13-20)15-25-29-3;1-16-14-4-3-11(8-13(14)15)20-12-5-6-17-10(7-12)9-18-19-2;1-2-8-4-3-5-9(6-8)10-7-11;1-2/h5-15H,4H2,1-3H3,(H,26,27);3-9,16H,15H2,1-2H3;3-6H,2H2,1H3;2H,1H3/b25-15-;18-9-;;
InChIKeyZIDKJOMSDQURLY-NUYGXUPNSA-N
MW869.06 g/mol
LogP10.12
Rot. Bonds14

About 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine

1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine (PubChem CID 172955695) has the molecular formula C47H52N10O5S and a molecular weight of 869.06 g/mol. Its IUPAC name is 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
PubChem CID172955695
Molecular FormulaC47H52N10O5S
Molecular Weight869.06 g/mol
Exact Mass868.38
IUPAC Name1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
SMILESCCc1cccc(N=C=S)c1.CCc1cccc(Nc2nc3cc(Oc4ccnc(/C=N\OC)c4)ccc3n2C)c1.CNc1ccc(Oc2ccnc(/C=N\OC)c2)cc1N.CO
InChIInChI=1S/C23H23N5O2.C14H16N4O2.C9H9NS.CH4O/c1-4-16-6-5-7-17(12-16)26-23-27-21-14-19(8-9-22(21)28(23)2)30-20-10-11-24-18(13-20)15-25-29-3;1-16-14-4-3-11(8-13(14)15)20-12-5-6-17-10(7-12)9-18-19-2;1-2-8-4-3-5-9(6-8)10-7-11;1-2/h5-15H,4H2,1-3H3,(H,26,27);3-9,16H,15H2,1-2H3;3-6H,2H2,1H3;2H,1H3/b25-15-;18-9-;;
InChIKeyZIDKJOMSDQURLY-NUYGXUPNSA-N
XLogP10.12
TPSA187.91 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.06
LogP ≤ 510.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine with MolForge

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Related Compounds

(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
CID 172944146
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
CID 159087392
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene
CID 162092473
4-[2-(3-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-N,N-dimethylpyridine-2-carboxamide
CID 21037188
4-[3-amino-4-(methylamino)phenoxy]-N-methylpyridine-2-carboxamide;4-[2-(3-bromo-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide;N-(3-bromo-4-chlorophenyl)methanethioamide;ethane
CID 158075439
4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91490598
(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
CID 172943168
ethyl 2-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159027962
N-methyl-4-[1-methyl-2-(3-phenylmethoxyanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040628
N-(4-ethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 91229348
2-[4-[2-(3-ethynylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-oxoacetamide
CID 141078945
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine (CID 172955695) is 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine is CCc1cccc(N=C=S)c1.CCc1cccc(Nc2nc3cc(Oc4ccnc(/C=N\OC)c4)ccc3n2C)c1.CNc1ccc(Oc2ccnc(/C=N\OC)c2)cc1N.CO.
What is the InChIKey of 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
The InChIKey is ZIDKJOMSDQURLY-NUYGXUPNSA-N. The full InChI is InChI=1S/C23H23N5O2.C14H16N4O2.C9H9NS.CH4O/c1-4-16-6-5-7-17(12-16)26-23-27-21-14-19(8-9-22(21)28(23)2)30-20-10-11-24-18(13-20)15-25-29-3;1-16-14-4-3-11(8-13(14)15)20-12-5-6-17-10(7-12)9-18-19-2;1-2-8-4-3-5-9(6-8)10-7-11;1-2/h5-15H,4H2,1-3H3,(H,26,27);3-9,16H,15H2,1-2H3;3-6H,2H2,1H3;2H,1H3/b25-15-;18-9-;;.
What are the key properties of 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine?
1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine has a molecular weight of 869.06 g/mol, XLogP of 10.12, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 172955695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).