6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine

C14H11BrN2S2 — CID 79534156

IUPAC6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
SMILESCSc1cccc(Nc2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C14H11BrN2S2/c1-18-11-4-2-3-10(8-11)16-14-17-12-6-5-9(15)7-13(12)19-14/h2-8H,1H3,(H,16,17)
InChIKeyDRMXLFRECHIPGQ-UHFFFAOYSA-N
MW351.29 g/mol
LogP5.52
Rot. Bonds3

About 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine

6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine (PubChem CID 79534156) has the molecular formula C14H11BrN2S2 and a molecular weight of 351.29 g/mol. Its IUPAC name is 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
PubChem CID79534156
Molecular FormulaC14H11BrN2S2
Molecular Weight351.29 g/mol
Exact Mass349.95
IUPAC Name6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
SMILESCSc1cccc(Nc2nc3ccc(Br)cc3s2)c1
InChIInChI=1S/C14H11BrN2S2/c1-18-11-4-2-3-10(8-11)16-14-17-12-6-5-9(15)7-13(12)19-14/h2-8H,1H3,(H,16,17)
InChIKeyDRMXLFRECHIPGQ-UHFFFAOYSA-N
XLogP5.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.29
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methylphenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 7489935
6-methoxy-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 53414965
7-chloro-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine
CID 43306507
6-bromo-N-(3,4-dimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 79524842
6-bromo-N-(3,5-dichlorophenyl)-1,3-benzothiazol-2-amine
CID 79532935
4-bromo-N-(3-methylsulfanylphenyl)-1,3-thiazol-2-amine
CID 79399128
N-(3,5-dichlorophenyl)-6-methylsulfanyl-1,3-benzothiazol-2-amine
CID 43969068
5-bromo-N-(3-propan-2-ylphenyl)-1,3-benzothiazol-2-amine
CID 43307054
6-bromo-N-(5-bromo-3-pyridinyl)-1,3-benzothiazol-2-amine
CID 114222809
6-bromo-N-(3-ethyl-1-methylpyrazol-4-yl)-1,3-benzothiazol-2-amine
CID 107463946
N-(6-bromo-1,3-benzothiazol-2-yl)-5,6-dimethoxy-1,3-benzothiazol-2-amine
CID 43968857
N-[6-[(3-methylsulfanylphenyl)carbamoylamino]-1,3-benzothiazol-2-yl]propanamide
CID 46325771

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine (CID 79534156) is 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine is CSc1cccc(Nc2nc3ccc(Br)cc3s2)c1.
What is the InChIKey of 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine?
The InChIKey is DRMXLFRECHIPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2S2/c1-18-11-4-2-3-10(8-11)16-14-17-12-6-5-9(15)7-13(12)19-14/h2-8H,1H3,(H,16,17).
What are the key properties of 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine?
6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine has a molecular weight of 351.29 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(3-methylsulfanylphenyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79534156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).