methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate

C7H7N3O2SSe — CID 14962247

IUPACmethyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CN=C=[Se])cs1
InChIInChI=1S/C7H7N3O2SSe/c1-12-7(11)10-6-9-5(3-13-6)2-8-4-14/h3H,2H2,1H3,(H,9,10,11)
InChIKeyDTDPHVQOQCMWPD-UHFFFAOYSA-N
MW276.18 g/mol
LogP0.90
Rot. Bonds3

About methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate

methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 14962247) has the molecular formula C7H7N3O2SSe and a molecular weight of 276.18 g/mol. Its IUPAC name is methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID14962247
Molecular FormulaC7H7N3O2SSe
Molecular Weight276.18 g/mol
Exact Mass276.94
IUPAC Namemethyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CN=C=[Se])cs1
InChIInChI=1S/C7H7N3O2SSe/c1-12-7(11)10-6-9-5(3-13-6)2-8-4-14/h3H,2H2,1H3,(H,9,10,11)
InChIKeyDTDPHVQOQCMWPD-UHFFFAOYSA-N
XLogP0.90
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate (CID 14962247) is methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(CN=C=[Se])cs1.
What is the InChIKey of methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is DTDPHVQOQCMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2SSe/c1-12-7(11)10-6-9-5(3-13-6)2-8-4-14/h3H,2H2,1H3,(H,9,10,11).
What are the key properties of methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate?
methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 276.18 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(isoselenocyanatomethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 14962247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).