N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

C13H11BrN2S3 — CID 43682780

IUPACN-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NCc3ccc(Br)s3)cc2s1
InChIInChI=1S/C13H11BrN2S3/c1-17-13-16-10-4-2-8(6-11(10)19-13)15-7-9-3-5-12(14)18-9/h2-6,15H,7H2,1H3
InChIKeyIQRRENHVUTUNCA-UHFFFAOYSA-N
MW371.35 g/mol
LogP5.45
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine

N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (PubChem CID 43682780) has the molecular formula C13H11BrN2S3 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
PubChem CID43682780
Molecular FormulaC13H11BrN2S3
Molecular Weight371.35 g/mol
Exact Mass369.93
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
SMILESCSc1nc2ccc(NCc3ccc(Br)s3)cc2s1
InChIInChI=1S/C13H11BrN2S3/c1-17-13-16-10-4-2-8(6-11(10)19-13)15-7-9-3-5-12(14)18-9/h2-6,15H,7H2,1H3
InChIKeyIQRRENHVUTUNCA-UHFFFAOYSA-N
XLogP5.45
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-ethylfuran-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 63426862
N-[(2,6-difluorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682750
N-[(3,5-dichlorophenyl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 60788689
2-methylsulfanyl-N-pentyl-1,3-benzothiazol-6-amine
CID 43228519
2-fluoro-4-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 107685421
N-[(1-methylimidazol-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55024478
N-[(1-methylpyrazol-4-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43230170
2-methylsulfanyl-N-(4-methylsulfanylbutyl)-1,3-benzothiazol-6-amine
CID 103087444
N-(2,2-dimethoxyethyl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 55233662
4-chloro-2-[[(2-methylsulfanyl-1,3-benzothiazol-6-yl)amino]methyl]phenol
CID 43682810
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 28676136
N-(3-methylbutan-2-yl)-2-methylsulfanyl-1,3-benzothiazol-6-amine
CID 43682794

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine (CID 43682780) is N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is CSc1nc2ccc(NCc3ccc(Br)s3)cc2s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
The InChIKey is IQRRENHVUTUNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2S3/c1-17-13-16-10-4-2-8(6-11(10)19-13)15-7-9-3-5-12(14)18-9/h2-6,15H,7H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine?
N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine has a molecular weight of 371.35 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2-methylsulfanyl-1,3-benzothiazol-6-amine is sourced from PubChem (CID 43682780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).