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

C9H13ClN2O2S — CID 108745945

IUPACbutyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2O2S/c1-2-3-4-14-9(13)12-8-11-7(5-10)6-15-8/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyMGUQBEZNIVQIBR-UHFFFAOYSA-N
MW248.73 g/mol
LogP3.23
Rot. Bonds5

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

butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (PubChem CID 108745945) has the molecular formula C9H13ClN2O2S and a molecular weight of 248.73 g/mol. Its IUPAC name is butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.

Molecular Properties

Compound Namebutyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
PubChem CID108745945
Molecular FormulaC9H13ClN2O2S
Molecular Weight248.73 g/mol
Exact Mass248.04
IUPAC Namebutyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate
SMILESCCCCOC(=O)Nc1nc(CCl)cs1
InChIInChI=1S/C9H13ClN2O2S/c1-2-3-4-14-9(13)12-8-11-7(5-10)6-15-8/h6H,2-5H2,1H3,(H,11,12,13)
InChIKeyMGUQBEZNIVQIBR-UHFFFAOYSA-N
XLogP3.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The IUPAC name of butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate (CID 108745945) is butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate.
What is the SMILES notation for butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The canonical SMILES for butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is CCCCOC(=O)Nc1nc(CCl)cs1.
What is the InChIKey of butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
The InChIKey is MGUQBEZNIVQIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2S/c1-2-3-4-14-9(13)12-8-11-7(5-10)6-15-8/h6H,2-5H2,1H3,(H,11,12,13).
What are the key properties of butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate?
butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate has a molecular weight of 248.73 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-(chloromethyl)-1,3-thiazol-2-yl]carbamate is sourced from PubChem (CID 108745945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).