N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide

C27H19N3S2 — CID 170252550

IUPACN'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide
SMILESC/N=C(/N=C(\N)c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C27H19N3S2/c1-29-27(17-11-13-21-19-7-3-5-9-23(19)32-25(21)15-17)30-26(28)16-10-12-20-18-6-2-4-8-22(18)31-24(20)14-16/h2-15H,1H3,(H2,28,29,30)
InChIKeyPWDDQBPGFMYCSO-UHFFFAOYSA-N
MW449.60 g/mol
LogP7.20
Rot. Bonds2

About N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide

N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide (PubChem CID 170252550) has the molecular formula C27H19N3S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide.

Molecular Properties

Compound NameN'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide
PubChem CID170252550
Molecular FormulaC27H19N3S2
Molecular Weight449.60 g/mol
Exact Mass449.10
IUPAC NameN'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide
SMILESC/N=C(/N=C(\N)c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C27H19N3S2/c1-29-27(17-11-13-21-19-7-3-5-9-23(19)32-25(21)15-17)30-26(28)16-10-12-20-18-6-2-4-8-22(18)31-24(20)14-16/h2-15H,1H3,(H2,28,29,30)
InChIKeyPWDDQBPGFMYCSO-UHFFFAOYSA-N
XLogP7.20
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.60
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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CID 10848607
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dibenzothiophene;methane
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bis(dibenzothiophene);ethane
CID 143921746
3-iododibenzothiophene
CID 86150547
dibenzothiophene;ethane;molecular hydrogen
CID 145320534
N'-[N-(chloromethyl)-C-dibenzothiophen-2-ylcarbonimidoyl]-N-methylidenecarbamimidoyl chloride
CID 174096347
2-(dibenzothiophene-3-carboximidoyl)-N-methylaniline
CID 166722843
(3E,5E)-5-dibenzothiophen-2-yl-7-phenylocta-1,3,5,7-tetraen-3-amine
CID 139484211
2-(N-hydroxy-C-methylcarbonimidoyl)thioxanthen-9-one
CID 170993623
2,4-di(dibenzothiophen-3-yl)-6-methyl-1,3,5-triazine
CID 155603296
[3-(hydroxymethyl)dibenzothiophen-2-yl]methanol
CID 135080491

Frequently Asked Questions

What is the IUPAC name of N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide?
The IUPAC name of N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide (CID 170252550) is N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide.
What is the SMILES notation for N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide?
The canonical SMILES for N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide is C/N=C(/N=C(\N)c1ccc2c(c1)sc1ccccc12)c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide?
The InChIKey is PWDDQBPGFMYCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3S2/c1-29-27(17-11-13-21-19-7-3-5-9-23(19)32-25(21)15-17)30-26(28)16-10-12-20-18-6-2-4-8-22(18)31-24(20)14-16/h2-15H,1H3,(H2,28,29,30).
What are the key properties of N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide?
N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide has a molecular weight of 449.60 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide is sourced from PubChem (CID 170252550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).