2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole

C7H9N3O2S — CID 54487890

IUPAC2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
SMILESCOC(C)(C)c1nnc(N=C=O)s1
InChIInChI=1S/C7H9N3O2S/c1-7(2,12-3)5-9-10-6(13-5)8-4-11/h1-3H3
InChIKeyXTQPMOIMOIQQQN-UHFFFAOYSA-N
MW199.23 g/mol
LogP1.39
Rot. Bonds3

About 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole

2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole (PubChem CID 54487890) has the molecular formula C7H9N3O2S and a molecular weight of 199.23 g/mol. Its IUPAC name is 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
PubChem CID54487890
Molecular FormulaC7H9N3O2S
Molecular Weight199.23 g/mol
Exact Mass199.04
IUPAC Name2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole
SMILESCOC(C)(C)c1nnc(N=C=O)s1
InChIInChI=1S/C7H9N3O2S/c1-7(2,12-3)5-9-10-6(13-5)8-4-11/h1-3H3
InChIKeyXTQPMOIMOIQQQN-UHFFFAOYSA-N
XLogP1.39
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.23
LogP ≤ 51.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole (CID 54487890) is 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole is COC(C)(C)c1nnc(N=C=O)s1.
What is the InChIKey of 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
The InChIKey is XTQPMOIMOIQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2S/c1-7(2,12-3)5-9-10-6(13-5)8-4-11/h1-3H3.
What are the key properties of 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole?
2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole has a molecular weight of 199.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-(2-methoxypropan-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 54487890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).