5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine

C8H9N3OS2 — CID 23355205

IUPAC5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine
SMILESCSc1nc(C)nc(SC)c1N=C=O
InChIInChI=1S/C8H9N3OS2/c1-5-10-7(13-2)6(9-4-12)8(11-5)14-3/h1-3H3
InChIKeyXIAWHVXDMIFNQR-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.20
Rot. Bonds3

About 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine

5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine (PubChem CID 23355205) has the molecular formula C8H9N3OS2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine
PubChem CID23355205
Molecular FormulaC8H9N3OS2
Molecular Weight227.31 g/mol
Exact Mass227.02
IUPAC Name5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine
SMILESCSc1nc(C)nc(SC)c1N=C=O
InChIInChI=1S/C8H9N3OS2/c1-5-10-7(13-2)6(9-4-12)8(11-5)14-3/h1-3H3
InChIKeyXIAWHVXDMIFNQR-UHFFFAOYSA-N
XLogP2.20
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine?
The IUPAC name of 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine (CID 23355205) is 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine.
What is the SMILES notation for 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine?
The canonical SMILES for 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine is CSc1nc(C)nc(SC)c1N=C=O.
What is the InChIKey of 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine?
The InChIKey is XIAWHVXDMIFNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS2/c1-5-10-7(13-2)6(9-4-12)8(11-5)14-3/h1-3H3.
What are the key properties of 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine?
5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine has a molecular weight of 227.31 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanato-2-methyl-4,6-bis(methylsulfanyl)pyrimidine is sourced from PubChem (CID 23355205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).