N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide

C49H32N6S2 — CID 142592824

IUPACN-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1sc1ccccc12)c1nc(-c2cccc3c2c2ccccc2n3-c2ccccc2)nc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C49H32N6S2/c50-47(30-15-3-1-4-16-30)54-49(51-29-31-17-13-23-34-33-20-8-11-27-40(33)56-45(31)34)44-46-43(36-22-9-12-28-41(36)57-46)52-48(53-44)37-24-14-26-39-42(37)35-21-7-10-25-38(35)55(39)32-18-5-2-6-19-32/h1-28H,29H2,(H2,50,51,54)
InChIKeyXROSYIGABFMUMT-UHFFFAOYSA-N
MW768.97 g/mol
LogP12.33
Rot. Bonds6

About N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide

N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (PubChem CID 142592824) has the molecular formula C49H32N6S2 and a molecular weight of 768.97 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
PubChem CID142592824
Molecular FormulaC49H32N6S2
Molecular Weight768.97 g/mol
Exact Mass768.21
IUPAC NameN-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
SMILESN/C(=N\C(=N/Cc1cccc2c1sc1ccccc12)c1nc(-c2cccc3c2c2ccccc2n3-c2ccccc2)nc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C49H32N6S2/c50-47(30-15-3-1-4-16-30)54-49(51-29-31-17-13-23-34-33-20-8-11-27-40(33)56-45(31)34)44-46-43(36-22-9-12-28-41(36)57-46)52-48(53-44)37-24-14-26-39-42(37)35-21-7-10-25-38(35)55(39)32-18-5-2-6-19-32/h1-28H,29H2,(H2,50,51,54)
InChIKeyXROSYIGABFMUMT-UHFFFAOYSA-N
XLogP12.33
TPSA81.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.97
LogP ≤ 512.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-[(methylideneamino)-(3-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592839
N'-benzyl-N-[(methylideneamino)-(4-phenylphenyl)methylidene]-2-(9-phenylcarbazol-1-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592804
N'-benzyl-N-[(methylideneamino)-phenylmethylidene]-5-[2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidin-4-yl]pyridine-2-carboximidamide
CID 142592750
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978644
4-[4-dibenzothiophen-4-yl-6-[2-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170151798
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978643
4-[4-dibenzothiophen-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 118154323
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
4-[6-dibenzothiophen-4-yl-2-(4-phenylphenyl)pyrimidin-4-yl]-9-phenylcarbazole
CID 118154231
4-[4-dibenzothiophen-4-yl-6-(4-naphthalen-2-ylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 170927836
N'-[N-[[2,5-bis(12-phenyl-[1]benzothiolo[2,3-a]carbazol-10-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 171771562
N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
CID 90070940

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide (CID 142592824) is N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide is N/C(=N\C(=N/Cc1cccc2c1sc1ccccc12)c1nc(-c2cccc3c2c2ccccc2n3-c2ccccc2)nc2c1sc1ccccc12)c1ccccc1.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
The InChIKey is XROSYIGABFMUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N6S2/c50-47(30-15-3-1-4-16-30)54-49(51-29-31-17-13-23-34-33-20-8-11-27-40(33)56-45(31)34)44-46-43(36-22-9-12-28-41(36)57-46)52-48(53-44)37-24-14-26-39-42(37)35-21-7-10-25-38(35)55(39)32-18-5-2-6-19-32/h1-28H,29H2,(H2,50,51,54).
What are the key properties of N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide?
N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide has a molecular weight of 768.97 g/mol, XLogP of 12.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide is sourced from PubChem (CID 142592824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).