2-isocyanato-4,5-dimethyl-1,3-thiazole

C6H6N2OS — CID 23062273

IUPAC2-isocyanato-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(N=C=O)sc1C
InChIInChI=1S/C6H6N2OS/c1-4-5(2)10-6(8-4)7-3-9/h1-2H3
InChIKeyBDCRRSIQQVWEKI-UHFFFAOYSA-N
MW154.19 g/mol
LogP1.73
Rot. Bonds1

About 2-isocyanato-4,5-dimethyl-1,3-thiazole

2-isocyanato-4,5-dimethyl-1,3-thiazole (PubChem CID 23062273) has the molecular formula C6H6N2OS and a molecular weight of 154.19 g/mol. Its IUPAC name is 2-isocyanato-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-isocyanato-4,5-dimethyl-1,3-thiazole
PubChem CID23062273
Molecular FormulaC6H6N2OS
Molecular Weight154.19 g/mol
Exact Mass154.02
IUPAC Name2-isocyanato-4,5-dimethyl-1,3-thiazole
SMILESCc1nc(N=C=O)sc1C
InChIInChI=1S/C6H6N2OS/c1-4-5(2)10-6(8-4)7-3-9/h1-2H3
InChIKeyBDCRRSIQQVWEKI-UHFFFAOYSA-N
XLogP1.73
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-isocyanato-4,5-dimethyl-1,3-thiazole 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 2-isocyanato-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-isocyanato-4,5-dimethyl-1,3-thiazole (CID 23062273) is 2-isocyanato-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-isocyanato-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-isocyanato-4,5-dimethyl-1,3-thiazole is Cc1nc(N=C=O)sc1C.
What is the InChIKey of 2-isocyanato-4,5-dimethyl-1,3-thiazole?
The InChIKey is BDCRRSIQQVWEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2OS/c1-4-5(2)10-6(8-4)7-3-9/h1-2H3.
What are the key properties of 2-isocyanato-4,5-dimethyl-1,3-thiazole?
2-isocyanato-4,5-dimethyl-1,3-thiazole has a molecular weight of 154.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 23062273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).