2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine

C12H21N3S — CID 60811396

IUPAC2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
SMILESCSCCC(CN)N(C)Cc1cccnc1
InChIInChI=1S/C12H21N3S/c1-15(12(8-13)5-7-16-2)10-11-4-3-6-14-9-11/h3-4,6,9,12H,5,7-8,10,13H2,1-2H3
InChIKeyNSXVGFUWNHOHRI-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.59
Rot. Bonds7

About 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine

2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine (PubChem CID 60811396) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
PubChem CID60811396
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
SMILESCSCCC(CN)N(C)Cc1cccnc1
InChIInChI=1S/C12H21N3S/c1-15(12(8-13)5-7-16-2)10-11-4-3-6-14-9-11/h3-4,6,9,12H,5,7-8,10,13H2,1-2H3
InChIKeyNSXVGFUWNHOHRI-UHFFFAOYSA-N
XLogP1.59
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-N,4-dimethyl-2-N-(pyridin-3-ylmethyl)pentane-1,2-diamine
CID 106675556
2-N-methyl-4-methylsulfanyl-2-N-(thiophen-3-ylmethyl)butane-1,2-diamine
CID 60811268
2-N,3,3-trimethyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine
CID 61324757
(2R)-2-hydroxy-N-methyl-4-methylsulfanyl-N-(pyridin-3-ylmethyl)butanamide
CID 99970741
2-N-[(2-fluorophenyl)methyl]-2-N-methyl-4-methylsulfanylbutane-1,2-diamine
CID 61412209
N-methyl-1-(5-methylfuran-2-yl)-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563212
2-N-methyl-2-N-[(4-methylphenyl)methyl]-5-methylsulfanylpentane-1,2-diamine
CID 103088584
3-N-methyl-3-N-(pyridin-3-ylmethyl)propane-1,2,3-triamine
CID 115119904
2-N-methyl-4-phenyl-2-N-(pyridin-4-ylmethyl)butane-1,2-diamine
CID 62880068
N-methyl-N-(pyridin-3-ylmethyl)-1-pyrimidin-4-ylethane-1,2-diamine
CID 63986235
1-(2-bromophenyl)-N-methyl-N-(pyridin-3-ylmethyl)ethane-1,2-diamine
CID 43563265
2-N-propan-2-yl-2-N-(pyridin-3-ylmethyl)propane-1,2-diamine
CID 112709140

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine?
The IUPAC name of 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine (CID 60811396) is 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine is CSCCC(CN)N(C)Cc1cccnc1.
What is the InChIKey of 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine?
The InChIKey is NSXVGFUWNHOHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-15(12(8-13)5-7-16-2)10-11-4-3-6-14-9-11/h3-4,6,9,12H,5,7-8,10,13H2,1-2H3.
What are the key properties of 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine?
2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine has a molecular weight of 239.39 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-methylsulfanyl-2-N-(pyridin-3-ylmethyl)butane-1,2-diamine is sourced from PubChem (CID 60811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).