2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride

C16H21Cl2N3OS — CID 19079248

IUPAC2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)NCCCCSc1ccncc1
InChIInChI=1S/C16H19N3OS.2ClH/c17-15-6-2-1-5-14(15)16(20)19-9-3-4-12-21-13-7-10-18-11-8-13;;/h1-2,5-8,10-11H,3-4,9,12,17H2,(H,19,20);2*1H
InChIKeyDYWLHDWTPXABNI-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.81
Rot. Bonds7

About 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride

2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride (PubChem CID 19079248) has the molecular formula C16H21Cl2N3OS and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride
PubChem CID19079248
Molecular FormulaC16H21Cl2N3OS
Molecular Weight374.34 g/mol
Exact Mass373.08
IUPAC Name2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1C(=O)NCCCCSc1ccncc1
InChIInChI=1S/C16H19N3OS.2ClH/c17-15-6-2-1-5-14(15)16(20)19-9-3-4-12-21-13-7-10-18-11-8-13;;/h1-2,5-8,10-11H,3-4,9,12,17H2,(H,19,20);2*1H
InChIKeyDYWLHDWTPXABNI-UHFFFAOYSA-N
XLogP3.81
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
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2-amino-N-[3-(2-hydroxyethoxy)propyl]benzamide
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3-phenyl-N-(3-pyridin-4-ylsulfanylpropyl)prop-2-enamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride?
The IUPAC name of 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride (CID 19079248) is 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride.
What is the SMILES notation for 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride?
The canonical SMILES for 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride is Cl.Cl.Nc1ccccc1C(=O)NCCCCSc1ccncc1.
What is the InChIKey of 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride?
The InChIKey is DYWLHDWTPXABNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS.2ClH/c17-15-6-2-1-5-14(15)16(20)19-9-3-4-12-21-13-7-10-18-11-8-13;;/h1-2,5-8,10-11H,3-4,9,12,17H2,(H,19,20);2*1H.
What are the key properties of 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride?
2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride has a molecular weight of 374.34 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride is sourced from PubChem (CID 19079248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).