3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile

C11H14ClN3OS — CID 71871139

IUPAC3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NCCSCCCO)ccc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-2-3-11(15-10(9)8-13)14-4-7-17-6-1-5-16/h2-3,16H,1,4-7H2,(H,14,15)
InChIKeyIMTADMOXDMFDSA-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.13
Rot. Bonds7

About 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile

3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile (PubChem CID 71871139) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile
PubChem CID71871139
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile
SMILESN#Cc1nc(NCCSCCCO)ccc1Cl
InChIInChI=1S/C11H14ClN3OS/c12-9-2-3-11(15-10(9)8-13)14-4-7-17-6-1-5-16/h2-3,16H,1,4-7H2,(H,14,15)
InChIKeyIMTADMOXDMFDSA-UHFFFAOYSA-N
XLogP2.13
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile (CID 71871139) is 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile is N#Cc1nc(NCCSCCCO)ccc1Cl.
What is the InChIKey of 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile?
The InChIKey is IMTADMOXDMFDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c12-9-2-3-11(15-10(9)8-13)14-4-7-17-6-1-5-16/h2-3,16H,1,4-7H2,(H,14,15).
What are the key properties of 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile?
3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile has a molecular weight of 271.77 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-[2-(3-hydroxypropylsulfanyl)ethylamino]pyridine-2-carbonitrile is sourced from PubChem (CID 71871139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).