2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate

C9H13ClN2O2S — CID 108745944

IUPAC2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2O2S/c1-6(2)4-14-9(13)12-8-11-7(3-10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyYHGOQVYXKCBWME-UHFFFAOYSA-N
MW248.73 g/mol
LogP3.09
Rot. Bonds4

About 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate

2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 108745944) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID108745944
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Name2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCC(C)COC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2O2S/c1-6(2)4-14-9(13)12-8-11-7(3-10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyYHGOQVYXKCBWME-UHFFFAOYSA-N
XLogP3.09
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate 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-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (CID 108745944) is 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is CC(C)COC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is YHGOQVYXKCBWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-6(2)4-14-9(13)12-8-11-7(3-10)5-15-8/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 248.73 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 108745944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).