2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

C8H12N2S2 — CID 106475787

IUPAC2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(C)[nH]1
InChIInChI=1S/C8H12N2S2/c1-3-12-5-7-9-6(2)4-8(11)10-7/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyJRKJJGOXTLLVNP-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.70
Rot. Bonds3

About 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione

2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106475787) has the molecular formula C8H12N2S2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
PubChem CID106475787
Molecular FormulaC8H12N2S2
Molecular Weight200.33 g/mol
Exact Mass200.04
IUPAC Name2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione
SMILESCCSCc1nc(=S)cc(C)[nH]1
InChIInChI=1S/C8H12N2S2/c1-3-12-5-7-9-6(2)4-8(11)10-7/h4H,3,5H2,1-2H3,(H,9,10,11)
InChIKeyJRKJJGOXTLLVNP-UHFFFAOYSA-N
XLogP2.70
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione 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-Ethylsulfanyl-6-Methyl-Pyrimidine-4-Thiol
CID 4057010
2,6-Dimethylpyrimidine-4-thiol
CID 4410552
2-butylsulfanyl-6-methyl-1H-pyrimidine-4-thione
CID 5182878
N-[(Z)-but-2-en-2-yl]-2,5-dimethylidenethiomorpholin-3-imine
CID 169827253
2-(propan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475161
2-(tert-butylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475162
2-(methylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475274
6-propyl-2-(propylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475284
2-(butan-2-ylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475285
2-(ethylsulfanylmethyl)-6-propyl-1H-pyrimidine-4-thione
CID 106475286
6-propan-2-yl-2-(propan-2-ylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106475416
2-(tert-butylsulfanylmethyl)-6-propan-2-yl-1H-pyrimidine-4-thione
CID 106475417

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione (CID 106475787) is 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is CCSCc1nc(=S)cc(C)[nH]1.
What is the InChIKey of 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is JRKJJGOXTLLVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2S2/c1-3-12-5-7-9-6(2)4-8(11)10-7/h4H,3,5H2,1-2H3,(H,9,10,11).
What are the key properties of 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione?
2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 200.33 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfanylmethyl)-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106475787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).