N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide

C20H17N3S — CID 90070940

IUPACN'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
SMILESN/C(=N\NCc1cccc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C20H17N3S/c21-20(14-7-2-1-3-8-14)23-22-13-15-9-6-11-17-16-10-4-5-12-18(16)24-19(15)17/h1-12,22H,13H2,(H2,21,23)
InChIKeyPAQIKBRHNDQSDU-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.46
Rot. Bonds4

About N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide

N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide (PubChem CID 90070940) has the molecular formula C20H17N3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide.

Molecular Properties

Compound NameN'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
PubChem CID90070940
Molecular FormulaC20H17N3S
Molecular Weight331.44 g/mol
Exact Mass331.11
IUPAC NameN'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
SMILESN/C(=N\NCc1cccc2c1sc1ccccc12)c1ccccc1
InChIInChI=1S/C20H17N3S/c21-20(14-7-2-1-3-8-14)23-22-13-15-9-6-11-17-16-10-4-5-12-18(16)24-19(15)17/h1-12,22H,13H2,(H2,21,23)
InChIKeyPAQIKBRHNDQSDU-UHFFFAOYSA-N
XLogP4.46
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(dibenzothiophen-4-ylmethyl)-4-phenylaniline
CID 153216345
ethane;4-ethyldibenzothiophene
CID 123227550
N-[amino(phenyl)methylidene]-N'-(dibenzothiophen-4-ylmethyl)-2-(9-phenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine-4-carboximidamide
CID 142592824
N'-(ethylamino)benzenecarboximidamide;hydroiodide
CID 143177355
[6-[(carbamothioylamino)methyl]dibenzothiophen-4-yl]methylthiourea
CID 141212517
2-dibenzothiophen-4-ylaniline
CID 58050240
2-(dibenzothiophen-4-ylmethyl)benzaldehyde
CID 13147279
N'-[N-(dibenzothiophen-4-ylmethyl)-C-phenylcarbonimidoyl]-4,8-diphenyldibenzofuran-1-carboximidamide
CID 153340749
N'-[N-[(8-dibenzothiophen-4-yldibenzofuran-1-yl)methyl]-C-phenylcarbonimidoyl]dibenzofuran-1-carboximidamide
CID 170145480
N'-[N-[(8-dibenzofuran-4-yldibenzothiophen-4-yl)methyl]-C-phenylcarbonimidoyl]dibenzothiophene-4-carboximidamide
CID 146542421
3,26-dithiaheptacyclo[13.11.1.12,10.04,9.019,27.020,25.014,28]octacosa-1,4,6,8,10(28),11,13,15,17,19(27),20,22,24-tridecaene
CID 149009096
(Z)-1-cyclohexa-1,3-dien-1-yl-3-dibenzothiophen-4-ylprop-1-en-1-amine
CID 144925961

Frequently Asked Questions

What is the IUPAC name of N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide?
The IUPAC name of N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide (CID 90070940) is N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide.
What is the SMILES notation for N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide?
The canonical SMILES for N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide is N/C(=N\NCc1cccc2c1sc1ccccc12)c1ccccc1.
What is the InChIKey of N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide?
The InChIKey is PAQIKBRHNDQSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S/c21-20(14-7-2-1-3-8-14)23-22-13-15-9-6-11-17-16-10-4-5-12-18(16)24-19(15)17/h1-12,22H,13H2,(H2,21,23).
What are the key properties of N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide?
N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide has a molecular weight of 331.44 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide is sourced from PubChem (CID 90070940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).