N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine

C19H21ClN2S — CID 22603053

IUPACN-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCCC(CC)C(Cl)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21ClN2S/c1-3-13(4-2)18(20)14-9-11-15(12-10-14)21-19-22-16-7-5-6-8-17(16)23-19/h5-13,18H,3-4H2,1-2H3,(H,21,22)
InChIKeyGMZWNUOAEXUXHC-UHFFFAOYSA-N
MW344.91 g/mol
LogP6.76
Rot. Bonds6

About N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine

N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine (PubChem CID 22603053) has the molecular formula C19H21ClN2S and a molecular weight of 344.91 g/mol. Its IUPAC name is N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine
PubChem CID22603053
Molecular FormulaC19H21ClN2S
Molecular Weight344.91 g/mol
Exact Mass344.11
IUPAC NameN-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine
SMILESCCC(CC)C(Cl)c1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C19H21ClN2S/c1-3-13(4-2)18(20)14-9-11-15(12-10-14)21-19-22-16-7-5-6-8-17(16)23-19/h5-13,18H,3-4H2,1-2H3,(H,21,22)
InChIKeyGMZWNUOAEXUXHC-UHFFFAOYSA-N
XLogP6.76
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.91
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 2360618
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708
N-naphthalen-2-yl-1,3-benzothiazol-2-amine
CID 54164580
4-N-(1,3-benzothiazol-2-yl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544317
N-[4-[2-(dimethylamino)-1-(3-methylimidazol-4-yl)propyl]phenyl]-1,3-benzothiazol-2-amine
CID 139826141
N-[(1S)-1-phenylethyl]-1,3-benzothiazol-2-amine
CID 28533165
1-(1-chloro-2-ethylbutyl)-4-phenylbenzene
CID 63429676
N-pyrimidin-2-yl-1,3-benzothiazol-2-amine
CID 25239704
6-(1,3-benzothiazol-2-ylamino)chromen-2-one
CID 25023615
1-N-(4,6-dimethylpyrimidin-2-yl)-4-N-(6-ethyl-1,3-benzothiazol-2-yl)benzene-1,4-diamine
CID 108777584
N-(1,3-benzothiazol-2-yl)ethanesulfonamide
CID 1228177

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine (CID 22603053) is N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine is CCC(CC)C(Cl)c1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine?
The InChIKey is GMZWNUOAEXUXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2S/c1-3-13(4-2)18(20)14-9-11-15(12-10-14)21-19-22-16-7-5-6-8-17(16)23-19/h5-13,18H,3-4H2,1-2H3,(H,21,22).
What are the key properties of N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine?
N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine has a molecular weight of 344.91 g/mol, XLogP of 6.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-chloro-2-ethylbutyl)phenyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 22603053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).