4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

C9H8BrN3S2 — CID 65342054

IUPAC4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cc(Br)ccc2N)s1
InChIInChI=1S/C9H8BrN3S2/c1-5-12-13-9(14-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3
InChIKeyACIZTSNEUPMWCG-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.34
Rot. Bonds2

About 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline

4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (PubChem CID 65342054) has the molecular formula C9H8BrN3S2 and a molecular weight of 302.22 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
PubChem CID65342054
Molecular FormulaC9H8BrN3S2
Molecular Weight302.22 g/mol
Exact Mass300.93
IUPAC Name4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
SMILESCc1nnc(Sc2cc(Br)ccc2N)s1
InChIInChI=1S/C9H8BrN3S2/c1-5-12-13-9(14-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3
InChIKeyACIZTSNEUPMWCG-UHFFFAOYSA-N
XLogP3.34
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[5-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 114893834
5-iodo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 66082760
3-amino-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzamide
CID 60875411
4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]quinolin-7-amine
CID 103002541
2-chloro-5-methyl-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline
CID 115555574
2-bromo-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-1,3,4-thiadiazole
CID 64624757
(1R)-1-[3-bromo-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 78951532
2-[5-methyl-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 114057623
1-[3-chloro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 62911755
2-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanamine
CID 63818475
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60710607
5-amino-2-methyl-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]benzenesulfonamide
CID 79905162

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline (CID 65342054) is 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is Cc1nnc(Sc2cc(Br)ccc2N)s1.
What is the InChIKey of 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
The InChIKey is ACIZTSNEUPMWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3S2/c1-5-12-13-9(14-5)15-8-4-6(10)2-3-7(8)11/h2-4H,11H2,1H3.
What are the key properties of 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline?
4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline has a molecular weight of 302.22 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]aniline is sourced from PubChem (CID 65342054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).