N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine

C11H19ClN2S — CID 107156261

IUPACN-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine
SMILESCCc1csc(NCC(Cl)CC(C)C)n1
InChIInChI=1S/C11H19ClN2S/c1-4-10-7-15-11(14-10)13-6-9(12)5-8(2)3/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyOQQKARZUOZJEIY-UHFFFAOYSA-N
MW246.81 g/mol
LogP3.77
Rot. Bonds6

About N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine

N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine (PubChem CID 107156261) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine
PubChem CID107156261
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine
SMILESCCc1csc(NCC(Cl)CC(C)C)n1
InChIInChI=1S/C11H19ClN2S/c1-4-10-7-15-11(14-10)13-6-9(12)5-8(2)3/h7-9H,4-6H2,1-3H3,(H,13,14)
InChIKeyOQQKARZUOZJEIY-UHFFFAOYSA-N
XLogP3.77
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine?
The IUPAC name of N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine (CID 107156261) is N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine is CCc1csc(NCC(Cl)CC(C)C)n1.
What is the InChIKey of N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine?
The InChIKey is OQQKARZUOZJEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2S/c1-4-10-7-15-11(14-10)13-6-9(12)5-8(2)3/h7-9H,4-6H2,1-3H3,(H,13,14).
What are the key properties of N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine?
N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine has a molecular weight of 246.81 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylpentyl)-4-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 107156261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).