2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene

C50H39N5S3 — CID 142519244

IUPAC2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N=C)c1cccc2sc3cccc(C)c3c12)c1ccc2sc3ccccc3c2c1.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N
InChIInChI=1S/C28H19N3S2.C15H12N2S.C7H8/c1-16-7-5-11-23-25(16)26-19(9-6-12-24(26)33-23)28(30-2)31-27(29)17-13-14-22-20(15-17)18-8-3-4-10-21(18)32-22;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15;1-7-5-3-2-4-6-7/h3-15,29H,2H2,1H3;1-9,16H,17H2;2-6H,1H3/b29-27+,31-28+;16-13+;
InChIKeyZFPLBDAURSTDLB-BJZIBATGSA-N
MW806.10 g/mol
LogP14.10
Rot. Bonds4

About 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene

2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene (PubChem CID 142519244) has the molecular formula C50H39N5S3 and a molecular weight of 806.10 g/mol. Its IUPAC name is 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene.

Molecular Properties

Compound Name2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene
PubChem CID142519244
Molecular FormulaC50H39N5S3
Molecular Weight806.10 g/mol
Exact Mass805.24
IUPAC Name2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene
SMILESCc1ccccc1.[H]/N=C(/N=C(/N=C)c1cccc2sc3cccc(C)c3c12)c1ccc2sc3ccccc3c2c1.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N
InChIInChI=1S/C28H19N3S2.C15H12N2S.C7H8/c1-16-7-5-11-23-25(16)26-19(9-6-12-24(26)33-23)28(30-2)31-27(29)17-13-14-22-20(15-17)18-8-3-4-10-21(18)32-22;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15;1-7-5-3-2-4-6-7/h3-15,29H,2H2,1H3;1-9,16H,17H2;2-6H,1H3/b29-27+,31-28+;16-13+;
InChIKeyZFPLBDAURSTDLB-BJZIBATGSA-N
XLogP14.10
TPSA98.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.10
LogP ≤ 514.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;2-dibenzothiophen-1-yl-4-(9-methyldibenzothiophen-1-yl)-6-phenyl-1,3,5-triazine
CID 142519445
[3-(methylideneamino)-1-benzothiophen-2-yl]-phenylmethanimine;2-[9-(3-methylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142519368
N'-(benzenecarboximidoyl)-4-[9-[(E,1E)-1-(10-methylidenephenanthren-9-ylidene)but-2-en-2-yl]dibenzothiophen-1-yl]benzenecarboximidamide;toluene
CID 145447639
1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158815126
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);bis(3-methyldibenzothiophene);4-methyldibenzothiophene;toluene
CID 157283960
bis(1-methyldibenzothiophene);bis(2-methyldibenzothiophene);tris(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 158221081
[2-(dibenzothiophene-2-carbonyl)phenyl]-(4-methylphenyl)methanone
CID 71619385
N-methylidenedibenzothiophene-1-carboximidamide;toluene;(4,6,8-triphenyldibenzothiophen-1-yl)methanimine
CID 153340495
(Z)-N'-methylidene-3-phenyl-1-(8-triphenylen-2-yldibenzothiophen-1-yl)prop-2-ene-1,3-diimine;5-(4-methylphenyl)benzene-1,2,3,4-tetrol
CID 145447712
25-methyl-6-thia-25-azaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(17),2(14),3,5(13),7,9,11,15,18(26),19,21,23,27-tridecaene;2-(4-phenylbenzenecarboximidoyl)aniline
CID 142289868
1-methyldibenzothiophene
CID 23839
2-(benzenecarboximidoyl)-1-benzofuran-3-amine;2-(8-methyldibenzothiophen-1-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 142519454

Frequently Asked Questions

What is the IUPAC name of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene?
The IUPAC name of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene (CID 142519244) is 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene.
What is the SMILES notation for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene?
The canonical SMILES for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene is Cc1ccccc1.[H]/N=C(/N=C(/N=C)c1cccc2sc3cccc(C)c3c12)c1ccc2sc3ccccc3c2c1.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N.
What is the InChIKey of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene?
The InChIKey is ZFPLBDAURSTDLB-BJZIBATGSA-N. The full InChI is InChI=1S/C28H19N3S2.C15H12N2S.C7H8/c1-16-7-5-11-23-25(16)26-19(9-6-12-24(26)33-23)28(30-2)31-27(29)17-13-14-22-20(15-17)18-8-3-4-10-21(18)32-22;16-13(10-6-2-1-3-7-10)15-14(17)11-8-4-5-9-12(11)18-15;1-7-5-3-2-4-6-7/h3-15,29H,2H2,1H3;1-9,16H,17H2;2-6H,1H3/b29-27+,31-28+;16-13+;.
What are the key properties of 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene?
2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene has a molecular weight of 806.10 g/mol, XLogP of 14.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenecarboximidoyl)-1-benzothiophen-3-amine;N'-(dibenzothiophene-2-carboximidoyl)-9-methyl-N-methylidenedibenzothiophene-1-carboximidamide;toluene is sourced from PubChem (CID 142519244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).