4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine

C8H13ClN2S — CID 23130901

IUPAC4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(CCl)n1CC
InChIInChI=1S/C8H13ClN2S/c1-3-10-8-11(4-2)7(5-9)6-12-8/h6H,3-5H2,1-2H3/b10-8-
InChIKeyBDAMHFQWFUXTHN-NTMALXAHSA-N
MW204.73 g/mol
LogP2.23
Rot. Bonds3

About 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine

4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine (PubChem CID 23130901) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine
PubChem CID23130901
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(CCl)n1CC
InChIInChI=1S/C8H13ClN2S/c1-3-10-8-11(4-2)7(5-9)6-12-8/h6H,3-5H2,1-2H3/b10-8-
InChIKeyBDAMHFQWFUXTHN-NTMALXAHSA-N
XLogP2.23
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine (CID 23130901) is 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine is CC/N=c1\scc(CCl)n1CC.
What is the InChIKey of 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine?
The InChIKey is BDAMHFQWFUXTHN-NTMALXAHSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-3-10-8-11(4-2)7(5-9)6-12-8/h6H,3-5H2,1-2H3/b10-8-.
What are the key properties of 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine?
4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine has a molecular weight of 204.73 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,3-diethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23130901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).