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

C8H9N3O2S2 — CID 14962252

IUPACmethyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CCN=C=S)cs1
InChIInChI=1S/C8H9N3O2S2/c1-13-8(12)11-7-10-6(4-15-7)2-3-9-5-14/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyCKDIJYUNJVYMSB-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.97
Rot. Bonds4

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

methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 14962252) has the molecular formula C8H9N3O2S2 and a molecular weight of 243.31 g/mol. Its IUPAC name is methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID14962252
Molecular FormulaC8H9N3O2S2
Molecular Weight243.31 g/mol
Exact Mass243.01
IUPAC Namemethyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc(CCN=C=S)cs1
InChIInChI=1S/C8H9N3O2S2/c1-13-8(12)11-7-10-6(4-15-7)2-3-9-5-14/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyCKDIJYUNJVYMSB-UHFFFAOYSA-N
XLogP1.97
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate (CID 14962252) is methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate is COC(=O)Nc1nc(CCN=C=S)cs1.
What is the InChIKey of methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is CKDIJYUNJVYMSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S2/c1-13-8(12)11-7-10-6(4-15-7)2-3-9-5-14/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate?
methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 243.31 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2-isothiocyanatoethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 14962252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).