[2-(dimethylamino)-4-pyridinyl]methanethiol

C8H12N2S — CID 45088961

IUPAC[2-(dimethylamino)-4-pyridinyl]methanethiol
SMILESCN(C)c1cc(CS)ccn1
InChIInChI=1S/C8H12N2S/c1-10(2)8-5-7(6-11)3-4-9-8/h3-5,11H,6H2,1-2H3
InChIKeyWQXDGRHYAWSTIP-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.58
Rot. Bonds2

About [2-(dimethylamino)-4-pyridinyl]methanethiol

[2-(dimethylamino)-4-pyridinyl]methanethiol (PubChem CID 45088961) has the molecular formula C8H12N2S and a molecular weight of 168.26 g/mol. Its IUPAC name is [2-(dimethylamino)-4-pyridinyl]methanethiol.

Molecular Properties

Compound Name[2-(dimethylamino)-4-pyridinyl]methanethiol
PubChem CID45088961
Molecular FormulaC8H12N2S
Molecular Weight168.26 g/mol
Exact Mass168.07
IUPAC Name[2-(dimethylamino)-4-pyridinyl]methanethiol
SMILESCN(C)c1cc(CS)ccn1
InChIInChI=1S/C8H12N2S/c1-10(2)8-5-7(6-11)3-4-9-8/h3-5,11H,6H2,1-2H3
InChIKeyWQXDGRHYAWSTIP-UHFFFAOYSA-N
XLogP1.58
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-4-pyridinyl]methanethiol?
The IUPAC name of [2-(dimethylamino)-4-pyridinyl]methanethiol (CID 45088961) is [2-(dimethylamino)-4-pyridinyl]methanethiol.
What is the SMILES notation for [2-(dimethylamino)-4-pyridinyl]methanethiol?
The canonical SMILES for [2-(dimethylamino)-4-pyridinyl]methanethiol is CN(C)c1cc(CS)ccn1.
What is the InChIKey of [2-(dimethylamino)-4-pyridinyl]methanethiol?
The InChIKey is WQXDGRHYAWSTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S/c1-10(2)8-5-7(6-11)3-4-9-8/h3-5,11H,6H2,1-2H3.
What are the key properties of [2-(dimethylamino)-4-pyridinyl]methanethiol?
[2-(dimethylamino)-4-pyridinyl]methanethiol has a molecular weight of 168.26 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-4-pyridinyl]methanethiol is sourced from PubChem (CID 45088961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).