2-N-(thian-2-ylmethyl)pyridine-2,5-diamine

C11H17N3S — CID 80595595

IUPAC2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
SMILESNc1ccc(NCC2CCCCS2)nc1
InChIInChI=1S/C11H17N3S/c12-9-4-5-11(13-7-9)14-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,12H2,(H,13,14)
InChIKeyIUFVFBRUDQEKPF-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.36
Rot. Bonds3

About 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine

2-N-(thian-2-ylmethyl)pyridine-2,5-diamine (PubChem CID 80595595) has the molecular formula C11H17N3S and a molecular weight of 223.34 g/mol. Its IUPAC name is 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine.

Molecular Properties

Compound Name2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
PubChem CID80595595
Molecular FormulaC11H17N3S
Molecular Weight223.34 g/mol
Exact Mass223.11
IUPAC Name2-N-(thian-2-ylmethyl)pyridine-2,5-diamine
SMILESNc1ccc(NCC2CCCCS2)nc1
InChIInChI=1S/C11H17N3S/c12-9-4-5-11(13-7-9)14-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,12H2,(H,13,14)
InChIKeyIUFVFBRUDQEKPF-UHFFFAOYSA-N
XLogP2.36
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine?
The IUPAC name of 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine (CID 80595595) is 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine.
What is the SMILES notation for 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine?
The canonical SMILES for 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine is Nc1ccc(NCC2CCCCS2)nc1.
What is the InChIKey of 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine?
The InChIKey is IUFVFBRUDQEKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3S/c12-9-4-5-11(13-7-9)14-8-10-3-1-2-6-15-10/h4-5,7,10H,1-3,6,8,12H2,(H,13,14).
What are the key properties of 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine?
2-N-(thian-2-ylmethyl)pyridine-2,5-diamine has a molecular weight of 223.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(thian-2-ylmethyl)pyridine-2,5-diamine is sourced from PubChem (CID 80595595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).