N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide

C22H25Br2N3S — CID 23298413

IUPACN'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide
SMILESBr.Br.Cc1ccccc1CNC1Cc2ccc(/N=C(\N)c3cccs3)cc2C1
InChIInChI=1S/C22H23N3S.2BrH/c1-15-5-2-3-6-17(15)14-24-20-11-16-8-9-19(12-18(16)13-20)25-22(23)21-7-4-10-26-21;;/h2-10,12,20,24H,11,13-14H2,1H3,(H2,23,25);2*1H
InChIKeyZMAAXWPHEIJYLR-UHFFFAOYSA-N
MW523.34 g/mol
LogP5.51
Rot. Bonds5

About N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide

N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide (PubChem CID 23298413) has the molecular formula C22H25Br2N3S and a molecular weight of 523.34 g/mol. Its IUPAC name is N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide.

Molecular Properties

Compound NameN'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide
PubChem CID23298413
Molecular FormulaC22H25Br2N3S
Molecular Weight523.34 g/mol
Exact Mass521.01
IUPAC NameN'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide
SMILESBr.Br.Cc1ccccc1CNC1Cc2ccc(/N=C(\N)c3cccs3)cc2C1
InChIInChI=1S/C22H23N3S.2BrH/c1-15-5-2-3-6-17(15)14-24-20-11-16-8-9-19(12-18(16)13-20)25-22(23)21-7-4-10-26-21;;/h2-10,12,20,24H,11,13-14H2,1H3,(H2,23,25);2*1H
InChIKeyZMAAXWPHEIJYLR-UHFFFAOYSA-N
XLogP5.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.34
LogP ≤ 55.51
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'}

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide?
The IUPAC name of N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide (CID 23298413) is N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide.
What is the SMILES notation for N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide?
The canonical SMILES for N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide is Br.Br.Cc1ccccc1CNC1Cc2ccc(/N=C(\N)c3cccs3)cc2C1.
What is the InChIKey of N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide?
The InChIKey is ZMAAXWPHEIJYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3S.2BrH/c1-15-5-2-3-6-17(15)14-24-20-11-16-8-9-19(12-18(16)13-20)25-22(23)21-7-4-10-26-21;;/h2-10,12,20,24H,11,13-14H2,1H3,(H2,23,25);2*1H.
What are the key properties of N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide?
N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide has a molecular weight of 523.34 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2-methylphenyl)methylamino]-2,3-dihydro-1H-inden-5-yl]thiophene-2-carboximidamide;dihydrobromide is sourced from PubChem (CID 23298413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).