2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine

C13H21N3OS — CID 43679022

IUPAC2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine
SMILESCOc1nccc(N(C)C)c1NC1CCSCC1
InChIInChI=1S/C13H21N3OS/c1-16(2)11-4-7-14-13(17-3)12(11)15-10-5-8-18-9-6-10/h4,7,10,15H,5-6,8-9H2,1-3H3
InChIKeyLEBLKANDBAWMEJ-UHFFFAOYSA-N
MW267.40 g/mol
LogP2.46
Rot. Bonds4

About 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine

2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine (PubChem CID 43679022) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine.

Molecular Properties

Compound Name2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine
PubChem CID43679022
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine
SMILESCOc1nccc(N(C)C)c1NC1CCSCC1
InChIInChI=1S/C13H21N3OS/c1-16(2)11-4-7-14-13(17-3)12(11)15-10-5-8-18-9-6-10/h4,7,10,15H,5-6,8-9H2,1-3H3
InChIKeyLEBLKANDBAWMEJ-UHFFFAOYSA-N
XLogP2.46
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine?
The IUPAC name of 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine (CID 43679022) is 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine.
What is the SMILES notation for 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine?
The canonical SMILES for 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine is COc1nccc(N(C)C)c1NC1CCSCC1.
What is the InChIKey of 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine?
The InChIKey is LEBLKANDBAWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-16(2)11-4-7-14-13(17-3)12(11)15-10-5-8-18-9-6-10/h4,7,10,15H,5-6,8-9H2,1-3H3.
What are the key properties of 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine?
2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine has a molecular weight of 267.40 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-N,4-N-dimethyl-3-N-(thian-4-yl)pyridine-3,4-diamine is sourced from PubChem (CID 43679022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).