6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine

C14H13BrN2S2 — CID 79527738

IUPAC6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(Cc1ccsc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H13BrN2S2/c1-9(6-10-4-5-18-8-10)16-14-17-12-3-2-11(15)7-13(12)19-14/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyBHVDVLMLRHVHAO-UHFFFAOYSA-N
MW353.31 g/mol
LogP5.16
Rot. Bonds4

About 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine

6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine (PubChem CID 79527738) has the molecular formula C14H13BrN2S2 and a molecular weight of 353.31 g/mol. Its IUPAC name is 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine
PubChem CID79527738
Molecular FormulaC14H13BrN2S2
Molecular Weight353.31 g/mol
Exact Mass351.97
IUPAC Name6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine
SMILESCC(Cc1ccsc1)Nc1nc2ccc(Br)cc2s1
InChIInChI=1S/C14H13BrN2S2/c1-9(6-10-4-5-18-8-10)16-14-17-12-3-2-11(15)7-13(12)19-14/h2-5,7-9H,6H2,1H3,(H,16,17)
InChIKeyBHVDVLMLRHVHAO-UHFFFAOYSA-N
XLogP5.16
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.31
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 63231055
5-methyl-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine
CID 63545519
6-bromo-N-(4-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79527837
1-[(6-bromo-1,3-benzothiazol-2-yl)amino]ethanol
CID 163760821
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
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
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-N-ethyl-N-methylpropanamide
CID 103112246
5-bromo-3-chloro-N-(1-thiophen-3-ylpropan-2-yl)pyridin-2-amine
CID 103582447
6-bromo-N-(1-thiophen-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 79528939
5-bromo-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 43306435

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine (CID 79527738) is 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine is CC(Cc1ccsc1)Nc1nc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine?
The InChIKey is BHVDVLMLRHVHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S2/c1-9(6-10-4-5-18-8-10)16-14-17-12-3-2-11(15)7-13(12)19-14/h2-5,7-9H,6H2,1H3,(H,16,17).
What are the key properties of 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine?
6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine has a molecular weight of 353.31 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1-thiophen-3-ylpropan-2-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79527738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).