6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine

C13H17BrN2S — CID 82549350

IUPAC6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2c(C(C)C)cc(Br)cc2s1
InChIInChI=1S/C13H17BrN2S/c1-4-5-15-13-16-12-10(8(2)3)6-9(14)7-11(12)17-13/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyAXGJJCVNSUPJCE-UHFFFAOYSA-N
MW313.26 g/mol
LogP5.00
Rot. Bonds4

About 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine

6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine (PubChem CID 82549350) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine
PubChem CID82549350
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine
SMILESCCCNc1nc2c(C(C)C)cc(Br)cc2s1
InChIInChI=1S/C13H17BrN2S/c1-4-5-15-13-16-12-10(8(2)3)6-9(14)7-11(12)17-13/h6-8H,4-5H2,1-3H3,(H,15,16)
InChIKeyAXGJJCVNSUPJCE-UHFFFAOYSA-N
XLogP5.00
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4-ethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549346
(2R)-2-bromo-N-(6-bromo-4-propan-2-yl-1,3-benzothiazol-2-yl)butanamide
CID 28662280
4-bromo-6-ethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549380
6-bromo-N,4-diethyl-1,3-benzothiazol-2-amine
CID 82549434
4,5,6-triethoxy-N-propyl-1,3-benzothiazol-2-amine
CID 96710391
2-(2-aminoethylamino)-6-bromo-1,3-benzothiazol-4-ol
CID 138721464
N'-(4-propan-2-yl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
CID 82191542
2-bromo-N-(6-bromo-4-ethyl-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 17244827
(2S)-2-bromo-N-(6-chloro-4-propan-2-yl-1,3-benzothiazol-2-yl)pentanamide
CID 28662530
5-ethoxy-N-propyl-[1,3]thiazolo[4,5-f]quinolin-2-amine
CID 96710401
6-bromo-N-octyl-1,3-benzothiazol-2-amine
CID 115569155
6-bromo-N-(4-methylpentyl)-1,3-benzothiazol-2-amine
CID 79527747

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine (CID 82549350) is 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine is CCCNc1nc2c(C(C)C)cc(Br)cc2s1.
What is the InChIKey of 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine?
The InChIKey is AXGJJCVNSUPJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-4-5-15-13-16-12-10(8(2)3)6-9(14)7-11(12)17-13/h6-8H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine?
6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine has a molecular weight of 313.26 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-propan-2-yl-N-propyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82549350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).