4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine

C12H12Cl2N2S — CID 80687857

IUPAC4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(N(C)c2nc(Cl)c(CCl)s2)cc1
InChIInChI=1S/C12H12Cl2N2S/c1-8-3-5-9(6-4-8)16(2)12-15-11(14)10(7-13)17-12/h3-6H,7H2,1-2H3
InChIKeyHMIMFRZEQYKYPZ-UHFFFAOYSA-N
MW287.22 g/mol
LogP4.61
Rot. Bonds3

About 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine

4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 80687857) has the molecular formula C12H12Cl2N2S and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
PubChem CID80687857
Molecular FormulaC12H12Cl2N2S
Molecular Weight287.22 g/mol
Exact Mass286.01
IUPAC Name4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine
SMILESCc1ccc(N(C)c2nc(Cl)c(CCl)s2)cc1
InChIInChI=1S/C12H12Cl2N2S/c1-8-3-5-9(6-4-8)16(2)12-15-11(14)10(7-13)17-12/h3-6H,7H2,1-2H3
InChIKeyHMIMFRZEQYKYPZ-UHFFFAOYSA-N
XLogP4.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine (CID 80687857) is 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine is Cc1ccc(N(C)c2nc(Cl)c(CCl)s2)cc1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
The InChIKey is HMIMFRZEQYKYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2S/c1-8-3-5-9(6-4-8)16(2)12-15-11(14)10(7-13)17-12/h3-6H,7H2,1-2H3.
What are the key properties of 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine?
4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 287.22 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-N-methyl-N-(4-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 80687857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).