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

C8H13ClN2OS — CID 106243006

IUPACN-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine
SMILESCOCC(Cl)CCNc1nccs1
InChIInChI=1S/C8H13ClN2OS/c1-12-6-7(9)2-3-10-8-11-4-5-13-8/h4-5,7H,2-3,6H2,1H3,(H,10,11)
InChIKeyGBTKVHGPSMVKOO-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.20
Rot. Bonds6

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

N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine (PubChem CID 106243006) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine
PubChem CID106243006
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC NameN-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine
SMILESCOCC(Cl)CCNc1nccs1
InChIInChI=1S/C8H13ClN2OS/c1-12-6-7(9)2-3-10-8-11-4-5-13-8/h4-5,7H,2-3,6H2,1H3,(H,10,11)
InChIKeyGBTKVHGPSMVKOO-UHFFFAOYSA-N
XLogP2.20
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine (CID 106243006) is N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine is COCC(Cl)CCNc1nccs1.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine?
The InChIKey is GBTKVHGPSMVKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-12-6-7(9)2-3-10-8-11-4-5-13-8/h4-5,7H,2-3,6H2,1H3,(H,10,11).
What are the key properties of N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine?
N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine has a molecular weight of 220.72 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 106243006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).