N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine

C13H15ClN2S — CID 102871700

IUPACN-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
SMILESClCCN(c1nc2ccccc2s1)C1CCC1
InChIInChI=1S/C13H15ClN2S/c14-8-9-16(10-4-3-5-10)13-15-11-6-1-2-7-12(11)17-13/h1-2,6-7,10H,3-5,8-9H2
InChIKeyABCDMSMXISTYDM-UHFFFAOYSA-N
MW266.80 g/mol
LogP3.89
Rot. Bonds4

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

N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine (PubChem CID 102871700) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
PubChem CID102871700
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC NameN-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine
SMILESClCCN(c1nc2ccccc2s1)C1CCC1
InChIInChI=1S/C13H15ClN2S/c14-8-9-16(10-4-3-5-10)13-15-11-6-1-2-7-12(11)17-13/h1-2,6-7,10H,3-5,8-9H2
InChIKeyABCDMSMXISTYDM-UHFFFAOYSA-N
XLogP3.89
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-N-cyclohexyl-1,3-benzothiazol-2-amine
CID 80675483
N'-(1,3-benzothiazol-2-yl)-N'-cyclohexylpropane-1,3-diamine
CID 60870636
2-[1,3-benzothiazol-2-yl(cyclopentyl)amino]acetic acid
CID 60838670
N-(2-chloroethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 63392267
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-chloroethyl)cyclohexanamine
CID 104631988
N-(azetidin-3-yl)-N-ethyl-1,3-benzothiazol-2-amine
CID 66182631
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-1,3-benzothiazol-2-amine
CID 107489824
N-(2-cyclopropylethyl)-N-methyl-1,3-benzothiazol-2-amine
CID 133398444
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(2-chloroethyl)-N-cyclopentyl-4,5-dimethyl-1,3-thiazol-2-amine
CID 65168874
2-[(6-amino-1,3-benzothiazol-2-yl)-cyclohexylamino]ethanol
CID 63231458
N-hexyl-N-piperidin-2-yl-1,3-benzothiazol-2-amine
CID 174554067

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine (CID 102871700) is N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine is ClCCN(c1nc2ccccc2s1)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine?
The InChIKey is ABCDMSMXISTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c14-8-9-16(10-4-3-5-10)13-15-11-6-1-2-7-12(11)17-13/h1-2,6-7,10H,3-5,8-9H2.
What are the key properties of N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine?
N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine has a molecular weight of 266.80 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-cyclobutyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102871700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).