N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine

C9H15ClN2S — CID 63388732

IUPACN-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine
SMILESCCCCN(CCCl)c1nccs1
InChIInChI=1S/C9H15ClN2S/c1-2-3-6-12(7-4-10)9-11-5-8-13-9/h5,8H,2-4,6-7H2,1H3
InChIKeyFZYLQHBJVOTGNI-UHFFFAOYSA-N
MW218.75 g/mol
LogP2.99
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine

N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine (PubChem CID 63388732) has the molecular formula C9H15ClN2S and a molecular weight of 218.75 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine
PubChem CID63388732
Molecular FormulaC9H15ClN2S
Molecular Weight218.75 g/mol
Exact Mass218.06
IUPAC NameN-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine
SMILESCCCCN(CCCl)c1nccs1
InChIInChI=1S/C9H15ClN2S/c1-2-3-6-12(7-4-10)9-11-5-8-13-9/h5,8H,2-4,6-7H2,1H3
InChIKeyFZYLQHBJVOTGNI-UHFFFAOYSA-N
XLogP2.99
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.75
LogP ≤ 52.99
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 N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine?
The IUPAC name of N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine (CID 63388732) is N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine?
The canonical SMILES for N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine is CCCCN(CCCl)c1nccs1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine?
The InChIKey is FZYLQHBJVOTGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2S/c1-2-3-6-12(7-4-10)9-11-5-8-13-9/h5,8H,2-4,6-7H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine?
N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine has a molecular weight of 218.75 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 63388732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).