N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide

C34H27N3S2 — CID 163651163

IUPACN-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide
SMILESCC(/N=C(\N=C(/N)c1ccccc1)c1cccc2c1SC1C=CC=CC21)c1cccc2c1sc1ccccc12
InChIInChI=1S/C34H27N3S2/c1-21(23-15-9-16-26-24-13-5-7-19-29(24)38-31(23)26)36-34(37-33(35)22-11-3-2-4-12-22)28-18-10-17-27-25-14-6-8-20-30(25)39-32(27)28/h2-21,25,30H,1H3,(H2,35,36,37)
InChIKeyIMIYTIYYMGCNLL-UHFFFAOYSA-N
MW541.75 g/mol
LogP8.65
Rot. Bonds4

About N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide

N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide (PubChem CID 163651163) has the molecular formula C34H27N3S2 and a molecular weight of 541.75 g/mol. Its IUPAC name is N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide.

Molecular Properties

Compound NameN-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide
PubChem CID163651163
Molecular FormulaC34H27N3S2
Molecular Weight541.75 g/mol
Exact Mass541.16
IUPAC NameN-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide
SMILESCC(/N=C(\N=C(/N)c1ccccc1)c1cccc2c1SC1C=CC=CC21)c1cccc2c1sc1ccccc12
InChIInChI=1S/C34H27N3S2/c1-21(23-15-9-16-26-24-13-5-7-19-29(24)38-31(23)26)36-34(37-33(35)22-11-3-2-4-12-22)28-18-10-17-27-25-14-6-8-20-30(25)39-32(27)28/h2-21,25,30H,1H3,(H2,35,36,37)
InChIKeyIMIYTIYYMGCNLL-UHFFFAOYSA-N
XLogP8.65
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.75
LogP ≤ 58.65
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

N'-(1-dibenzothiophen-4-ylethyl)-N-[1-(3,5-dibromophenyl)ethylidene]benzenecarboximidamide
CID 147325589
6-butan-2-yl-4a,9b-dihydrodibenzothiophene
CID 146854747
4-butan-2-yldibenzothiophene
CID 59503099
N'-[1-(2-methylphenyl)ethyl]benzenecarboximidamide
CID 63177992
2-[3-[3-(5a,9a-dihydrodibenzothiophen-2-yl)phenyl]phenyl]dibenzothiophene
CID 163579356
N'-[1a,9b-dihydro-1H-cyclopropa[l]phenanthren-8-yl(methylamino)methyl]dibenzothiophene-4-carboximidamide
CID 164569145
2-N-(5a,9a-dihydrodibenzothiophen-4-yl)-8-[2-(N-dibenzothiophen-4-ylanilino)naphthalen-1-yl]-4-N-[2-(2-methylphenyl)sulfanylphenyl]-2-N,4-N-diphenyldibenzothiophene-2,4-diamine
CID 156522624
1-chloro-N'-(N-methyl-C-phenylcarbonimidoyl)dibenzothiophene-4-carboximidamide
CID 146330763
N'-(dibenzothiophen-4-ylmethylamino)benzenecarboximidamide
CID 90070940
2,10,12,14-tetrathiapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),3(11),4,6,8,16,18-heptaene
CID 71119700
N'-[1-(2-fluorophenyl)ethyl]benzenecarboximidamide
CID 63176743
N'-(C-dibenzothiophen-3-yl-N-methylcarbonimidoyl)dibenzothiophene-3-carboximidamide
CID 170252550

Frequently Asked Questions

What is the IUPAC name of N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide?
The IUPAC name of N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide (CID 163651163) is N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide.
What is the SMILES notation for N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide?
The canonical SMILES for N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide is CC(/N=C(\N=C(/N)c1ccccc1)c1cccc2c1SC1C=CC=CC21)c1cccc2c1sc1ccccc12.
What is the InChIKey of N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide?
The InChIKey is IMIYTIYYMGCNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N3S2/c1-21(23-15-9-16-26-24-13-5-7-19-29(24)38-31(23)26)36-34(37-33(35)22-11-3-2-4-12-22)28-18-10-17-27-25-14-6-8-20-30(25)39-32(27)28/h2-21,25,30H,1H3,(H2,35,36,37).
What are the key properties of N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide?
N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide has a molecular weight of 541.75 g/mol, XLogP of 8.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(phenyl)methylidene]-N'-(1-dibenzothiophen-4-ylethyl)-5a,9a-dihydrodibenzothiophene-4-carboximidamide is sourced from PubChem (CID 163651163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).