N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride

C12H20Cl2N2OS — CID 19079083

IUPACN-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
SMILESCCC(=O)NCCCCSc1ccncc1.Cl.Cl
InChIInChI=1S/C12H18N2OS.2ClH/c1-2-12(15)14-7-3-4-10-16-11-5-8-13-9-6-11;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15);2*1H
InChIKeyTZQOJOGJPPGHRA-UHFFFAOYSA-N
MW311.28 g/mol
LogP3.32
Rot. Bonds7

About N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride

N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride (PubChem CID 19079083) has the molecular formula C12H20Cl2N2OS and a molecular weight of 311.28 g/mol. Its IUPAC name is N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
PubChem CID19079083
Molecular FormulaC12H20Cl2N2OS
Molecular Weight311.28 g/mol
Exact Mass310.07
IUPAC NameN-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
SMILESCCC(=O)NCCCCSc1ccncc1.Cl.Cl
InChIInChI=1S/C12H18N2OS.2ClH/c1-2-12(15)14-7-3-4-10-16-11-5-8-13-9-6-11;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15);2*1H
InChIKeyTZQOJOGJPPGHRA-UHFFFAOYSA-N
XLogP3.32
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide;hydrochloride
CID 19079137
2,2-dimethyl-N-(3-pyridin-4-ylsulfanylpropyl)propanamide
CID 15295262
N-(3-pyridin-4-ylsulfanylpropyl)pyridine-4-carboxamide
CID 67740105
6-pyridin-4-ylsulfanylhexan-3-one
CID 104623642
2-amino-N-(4-pyridin-4-ylsulfanylbutyl)benzamide;dihydrochloride
CID 19079248
N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
CID 19079129
N-(5-hydroxypentyl)-2-pyridin-4-ylsulfanylacetamide
CID 107318881
4-octadecylsulfanylpyridine
CID 177449547
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
methyl 6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoate
CID 43404633

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride?
The IUPAC name of N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride (CID 19079083) is N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride.
What is the SMILES notation for N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride?
The canonical SMILES for N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride is CCC(=O)NCCCCSc1ccncc1.Cl.Cl.
What is the InChIKey of N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride?
The InChIKey is TZQOJOGJPPGHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS.2ClH/c1-2-12(15)14-7-3-4-10-16-11-5-8-13-9-6-11;;/h5-6,8-9H,2-4,7,10H2,1H3,(H,14,15);2*1H.
What are the key properties of N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride?
N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride has a molecular weight of 311.28 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride is sourced from PubChem (CID 19079083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).