2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol

C11H16N2S — CID 101136521

IUPAC2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol
SMILESC/C(=N\Cc1ccccn1)C(C)(C)S
InChIInChI=1S/C11H16N2S/c1-9(11(2,3)14)13-8-10-6-4-5-7-12-10/h4-7,14H,8H2,1-3H3/b13-9+
InChIKeyZSGAZDMSUAWOCF-UKTHLTGXSA-N
MW208.33 g/mol
LogP2.75
Rot. Bonds3

About 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol

2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol (PubChem CID 101136521) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol.

Molecular Properties

Compound Name2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol
PubChem CID101136521
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC Name2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol
SMILESC/C(=N\Cc1ccccn1)C(C)(C)S
InChIInChI=1S/C11H16N2S/c1-9(11(2,3)14)13-8-10-6-4-5-7-12-10/h4-7,14H,8H2,1-3H3/b13-9+
InChIKeyZSGAZDMSUAWOCF-UKTHLTGXSA-N
XLogP2.75
TPSA25.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[bis(pyridin-2-ylmethyl)amino]ethylimino]-2-methylbutane-2-thiol
CID 102450567
N'-(pyridin-2-ylmethyl)-2-sulfanylethanimidamide
CID 90668643
1,1,1-trifluoro-4-(pyridin-2-ylmethylimino)pentan-2-one
CID 8025304
N'-(pyridin-2-ylmethyl)pyridine-2-carboximidamide
CID 528154
1-amino-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 86736541
2-(pyridin-2-ylmethyl)guanidine;sulfuric acid
CID 13371455
2-methyl-1-[methyl(pyridin-2-ylmethyl)amino]propane-2-thiol
CID 91261751
1-[2-(diethylamino)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969393
1-(2-methylpropyl)-2-(pyridin-2-ylmethyl)guanidine
CID 62362398
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-phenyl-2-(pyridin-2-ylmethyl)guanidine
CID 62072214
2-methyl-4-pyridin-2-ylbutan-2-ol
CID 145217393

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol?
The IUPAC name of 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol (CID 101136521) is 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol.
What is the SMILES notation for 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol?
The canonical SMILES for 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol is C/C(=N\Cc1ccccn1)C(C)(C)S.
What is the InChIKey of 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol?
The InChIKey is ZSGAZDMSUAWOCF-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H16N2S/c1-9(11(2,3)14)13-8-10-6-4-5-7-12-10/h4-7,14H,8H2,1-3H3/b13-9+.
What are the key properties of 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol?
2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol has a molecular weight of 208.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(pyridin-2-ylmethylimino)butane-2-thiol is sourced from PubChem (CID 101136521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).