N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine

C12H13N3S — CID 80650935

IUPACN-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine
SMILESCNCc1ccc(Sc2ccncc2)nc1
InChIInChI=1S/C12H13N3S/c1-13-8-10-2-3-12(15-9-10)16-11-4-6-14-7-5-11/h2-7,9,13H,8H2,1H3
InChIKeySVCASOAJJGTDGD-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.35
Rot. Bonds4

About N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine

N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine (PubChem CID 80650935) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine
PubChem CID80650935
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC NameN-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine
SMILESCNCc1ccc(Sc2ccncc2)nc1
InChIInChI=1S/C12H13N3S/c1-13-8-10-2-3-12(15-9-10)16-11-4-6-14-7-5-11/h2-7,9,13H,8H2,1H3
InChIKeySVCASOAJJGTDGD-UHFFFAOYSA-N
XLogP2.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine?
The IUPAC name of N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine (CID 80650935) is N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine.
What is the SMILES notation for N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine?
The canonical SMILES for N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine is CNCc1ccc(Sc2ccncc2)nc1.
What is the InChIKey of N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine?
The InChIKey is SVCASOAJJGTDGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-13-8-10-2-3-12(15-9-10)16-11-4-6-14-7-5-11/h2-7,9,13H,8H2,1H3.
What are the key properties of N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine?
N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine has a molecular weight of 231.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(6-pyridin-4-ylsulfanyl-3-pyridinyl)methanamine is sourced from PubChem (CID 80650935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).