N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine

C14H19ClN2S — CID 66354069

IUPACN-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
SMILESCCC(CC)N(CCCl)c1snc2ccccc12
InChIInChI=1S/C14H19ClN2S/c1-3-11(4-2)17(10-9-15)14-12-7-5-6-8-13(12)16-18-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQYYVDJJKMZEUJL-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.53
Rot. Bonds6

About N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine

N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine (PubChem CID 66354069) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
PubChem CID66354069
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC NameN-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine
SMILESCCC(CC)N(CCCl)c1snc2ccccc12
InChIInChI=1S/C14H19ClN2S/c1-3-11(4-2)17(10-9-15)14-12-7-5-6-8-13(12)16-18-14/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQYYVDJJKMZEUJL-UHFFFAOYSA-N
XLogP4.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.53
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-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine?
The IUPAC name of N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine (CID 66354069) is N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine?
The canonical SMILES for N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine is CCC(CC)N(CCCl)c1snc2ccccc12.
What is the InChIKey of N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine?
The InChIKey is QYYVDJJKMZEUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c1-3-11(4-2)17(10-9-15)14-12-7-5-6-8-13(12)16-18-14/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine?
N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine has a molecular weight of 282.84 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-pentan-3-yl-2,1-benzothiazol-3-amine is sourced from PubChem (CID 66354069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).