2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride

C11H20Cl2N4S — CID 45261773

IUPAC2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\SCCNCCCN)c1cccnc1
InChIInChI=1S/C11H18N4S.2ClH/c12-4-2-6-14-7-8-16-11(13)10-3-1-5-15-9-10;;/h1,3,5,9,13-14H,2,4,6-8,12H2;2*1H/b13-11-;;
InChIKeyUFRZHVGLHFWDHO-UYILYQNDSA-N
MW311.28 g/mol
LogP1.92
Rot. Bonds7

About 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride

2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride (PubChem CID 45261773) has the molecular formula C11H20Cl2N4S and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride.

Molecular Properties

Compound Name2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride
PubChem CID45261773
Molecular FormulaC11H20Cl2N4S
Molecular Weight311.28 g/mol
Exact Mass310.08
IUPAC Name2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\SCCNCCCN)c1cccnc1
InChIInChI=1S/C11H18N4S.2ClH/c12-4-2-6-14-7-8-16-11(13)10-3-1-5-15-9-10;;/h1,3,5,9,13-14H,2,4,6-8,12H2;2*1H/b13-11-;;
InChIKeyUFRZHVGLHFWDHO-UYILYQNDSA-N
XLogP1.92
TPSA74.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride?
The IUPAC name of 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride (CID 45261773) is 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride.
What is the SMILES notation for 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride?
The canonical SMILES for 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride is Cl.Cl.[H]/N=C(\SCCNCCCN)c1cccnc1.
What is the InChIKey of 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride?
The InChIKey is UFRZHVGLHFWDHO-UYILYQNDSA-N. The full InChI is InChI=1S/C11H18N4S.2ClH/c12-4-2-6-14-7-8-16-11(13)10-3-1-5-15-9-10;;/h1,3,5,9,13-14H,2,4,6-8,12H2;2*1H/b13-11-;;.
What are the key properties of 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride?
2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride has a molecular weight of 311.28 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropylamino)ethyl pyridine-3-carboximidothioate;dihydrochloride is sourced from PubChem (CID 45261773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).