6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine

C14H19BrN2S — CID 79527837

IUPAC6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
SMILESCCC(C)CC(C)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H19BrN2S/c1-4-9(2)7-10(3)16-14-17-12-6-5-11(15)8-13(12)18-14/h5-6,8-10H,4,7H2,1-3H3,(H,16,17)
InChIKeyVMIDMFNTAWUHSJ-UHFFFAOYSA-N
MW327.29 g/mol
LogP5.30
Rot. Bonds5

About 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine

6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 79527837) has the molecular formula C14H19BrN2S and a molecular weight of 327.29 g/mol. Its IUPAC name is 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID79527837
Molecular FormulaC14H19BrN2S
Molecular Weight327.29 g/mol
Exact Mass326.05
IUPAC Name6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
SMILESCCC(C)CC(C)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H19BrN2S/c1-4-9(2)7-10(3)16-14-17-12-6-5-11(15)8-13(12)18-14/h5-6,8-10H,4,7H2,1-3H3,(H,16,17)
InChIKeyVMIDMFNTAWUHSJ-UHFFFAOYSA-N
XLogP5.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.29
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112246
6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 79527738
5-bromo-N-pentan-2-yl-1,3-benzothiazol-2-amine
CID 43306540
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 106346324
6-bromo-N-(2,2,3-trimethylbutyl)-1,3-benzothiazol-2-amine
CID 114101102
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
6-bromo-N-(1-thiophen-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 79528939
N-(3-ethylpentan-2-yl)-6-methyl-1,3-benzothiazol-2-amine
CID 79143180
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435
N-butan-2-yl-1,3-benzothiazol-2-amine
CID 591708

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine (CID 79527837) is 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine is CCC(C)CC(C)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is VMIDMFNTAWUHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2S/c1-4-9(2)7-10(3)16-14-17-12-6-5-11(15)8-13(12)18-14/h5-6,8-10H,4,7H2,1-3H3,(H,16,17).
What are the key properties of 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine?
6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 327.29 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79527837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).