2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

C11H12BrN3S3 — CID 115382936

IUPAC2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCSc1nnc(SC(CN)c2cccc(Br)c2)s1
InChIInChI=1S/C11H12BrN3S3/c1-16-10-14-15-11(18-10)17-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3
InChIKeyJYLJHPKGLKEZHV-UHFFFAOYSA-N
MW362.34 g/mol
LogP3.81
Rot. Bonds5

About 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine

2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (PubChem CID 115382936) has the molecular formula C11H12BrN3S3 and a molecular weight of 362.34 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
PubChem CID115382936
Molecular FormulaC11H12BrN3S3
Molecular Weight362.34 g/mol
Exact Mass360.94
IUPAC Name2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine
SMILESCSc1nnc(SC(CN)c2cccc(Br)c2)s1
InChIInChI=1S/C11H12BrN3S3/c1-16-10-14-15-11(18-10)17-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3
InChIKeyJYLJHPKGLKEZHV-UHFFFAOYSA-N
XLogP3.81
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(3-bromophenyl)-2-(4-tert-butylphenyl)sulfanylethanamine
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2-(3-bromophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 62875603
2-(3-bromophenyl)-N'-methylpropane-1,3-diamine
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1-(3-bromophenyl)-2-ethylpropane-1,3-diamine
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2-methylsulfanyl-5-[(1S)-1-(3-nitrophenyl)ethyl]sulfanyl-1,3,4-thiadiazole
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5-[2-amino-1-(4-methylphenyl)ethyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The IUPAC name of 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine (CID 115382936) is 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine.
What is the SMILES notation for 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The canonical SMILES for 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is CSc1nnc(SC(CN)c2cccc(Br)c2)s1.
What is the InChIKey of 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
The InChIKey is JYLJHPKGLKEZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3S3/c1-16-10-14-15-11(18-10)17-9(6-13)7-3-2-4-8(12)5-7/h2-5,9H,6,13H2,1H3.
What are the key properties of 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine?
2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine has a molecular weight of 362.34 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanamine is sourced from PubChem (CID 115382936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).