2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine

C8H13N3S — CID 62997720

IUPAC2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESCSCCNCc1cncnc1
InChIInChI=1S/C8H13N3S/c1-12-3-2-9-4-8-5-10-7-11-6-8/h5-7,9H,2-4H2,1H3
InChIKeyPTKRKWFVZOZIIJ-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.93
Rot. Bonds5

About 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine

2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine (PubChem CID 62997720) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
PubChem CID62997720
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
SMILESCSCCNCc1cncnc1
InChIInChI=1S/C8H13N3S/c1-12-3-2-9-4-8-5-10-7-11-6-8/h5-7,9H,2-4H2,1H3
InChIKeyPTKRKWFVZOZIIJ-UHFFFAOYSA-N
XLogP0.93
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine 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

2-tert-butylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115614461
2-prop-2-ynylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine
CID 115642883
N',N'-dimethyl-N-(pyrimidin-5-ylmethyl)ethane-1,2-diamine
CID 62763082
2-methyl-3-methylsulfanyl-N-(pyrimidin-5-ylmethyl)propan-1-amine
CID 63982340
N-(pyrimidin-5-ylmethyl)heptan-1-amine
CID 82672400
N-[(1-ethylpyrazol-4-yl)methyl]-2-methylsulfanylethanamine
CID 63966878
3-methylsulfanyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 28671888
2-[2-(pyrimidin-5-ylmethylamino)ethoxy]ethanol
CID 62759524
N,N-dimethyl-5-[(2-methylsulfanylethylamino)methyl]pyridin-2-amine
CID 115767513
N-[(5-methyl-3-pyridinyl)methyl]-4-methylsulfanylbutan-1-amine
CID 102881076
methyl 3-(pyrimidin-5-ylmethylamino)propanoate
CID 62758953
N-[(3,4-dimethylphenyl)methyl]-2-methylsulfanylethanamine
CID 60658373

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The IUPAC name of 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine (CID 62997720) is 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine.
What is the SMILES notation for 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The canonical SMILES for 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine is CSCCNCc1cncnc1.
What is the InChIKey of 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
The InChIKey is PTKRKWFVZOZIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c1-12-3-2-9-4-8-5-10-7-11-6-8/h5-7,9H,2-4H2,1H3.
What are the key properties of 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine?
2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine has a molecular weight of 183.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(pyrimidin-5-ylmethyl)ethanamine is sourced from PubChem (CID 62997720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).