2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine

C11H15ClN2S — CID 130433744

IUPAC2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine
SMILESCNc1cc(Cl)ncc1C#CS(C)(C)C
InChIInChI=1S/C11H15ClN2S/c1-13-10-7-11(12)14-8-9(10)5-6-15(2,3)4/h7-8H,1-4H3,(H,13,14)
InChIKeyXVUSKOUEJQFBBR-UHFFFAOYSA-N
MW242.78 g/mol
LogP2.78
Rot. Bonds1

About 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine

2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine (PubChem CID 130433744) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine
PubChem CID130433744
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC Name2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine
SMILESCNc1cc(Cl)ncc1C#CS(C)(C)C
InChIInChI=1S/C11H15ClN2S/c1-13-10-7-11(12)14-8-9(10)5-6-15(2,3)4/h7-8H,1-4H3,(H,13,14)
InChIKeyXVUSKOUEJQFBBR-UHFFFAOYSA-N
XLogP2.78
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine?
The IUPAC name of 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine (CID 130433744) is 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine is CNc1cc(Cl)ncc1C#CS(C)(C)C.
What is the InChIKey of 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine?
The InChIKey is XVUSKOUEJQFBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-13-10-7-11(12)14-8-9(10)5-6-15(2,3)4/h7-8H,1-4H3,(H,13,14).
What are the key properties of 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine?
2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine has a molecular weight of 242.78 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-[2-(trimethyl-λ4-sulfanyl)ethynyl]pyridin-4-amine is sourced from PubChem (CID 130433744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).