2-isocyanato-4-methyl-1,3-thiazole

C5H4N2OS — CID 23062240

IUPAC2-isocyanato-4-methyl-1,3-thiazole
SMILESCc1csc(N=C=O)n1
InChIInChI=1S/C5H4N2OS/c1-4-2-9-5(7-4)6-3-8/h2H,1H3
InChIKeyPZGHJIXADSDJTH-UHFFFAOYSA-N
MW140.17 g/mol
LogP1.42
Rot. Bonds1

About 2-isocyanato-4-methyl-1,3-thiazole

2-isocyanato-4-methyl-1,3-thiazole (PubChem CID 23062240) has the molecular formula C5H4N2OS and a molecular weight of 140.17 g/mol. Its IUPAC name is 2-isocyanato-4-methyl-1,3-thiazole.

Molecular Properties

Compound Name2-isocyanato-4-methyl-1,3-thiazole
PubChem CID23062240
Molecular FormulaC5H4N2OS
Molecular Weight140.17 g/mol
Exact Mass140.00
IUPAC Name2-isocyanato-4-methyl-1,3-thiazole
SMILESCc1csc(N=C=O)n1
InChIInChI=1S/C5H4N2OS/c1-4-2-9-5(7-4)6-3-8/h2H,1H3
InChIKeyPZGHJIXADSDJTH-UHFFFAOYSA-N
XLogP1.42
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.17
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-methyl-1,3-thiazole?
The IUPAC name of 2-isocyanato-4-methyl-1,3-thiazole (CID 23062240) is 2-isocyanato-4-methyl-1,3-thiazole.
What is the SMILES notation for 2-isocyanato-4-methyl-1,3-thiazole?
The canonical SMILES for 2-isocyanato-4-methyl-1,3-thiazole is Cc1csc(N=C=O)n1.
What is the InChIKey of 2-isocyanato-4-methyl-1,3-thiazole?
The InChIKey is PZGHJIXADSDJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2OS/c1-4-2-9-5(7-4)6-3-8/h2H,1H3.
What are the key properties of 2-isocyanato-4-methyl-1,3-thiazole?
2-isocyanato-4-methyl-1,3-thiazole has a molecular weight of 140.17 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-methyl-1,3-thiazole is sourced from PubChem (CID 23062240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).