3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline

C12H13BrN2S2 — CID 82840747

IUPAC3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESCCc1nc(CSc2ccc(N)cc2Br)cs1
InChIInChI=1S/C12H13BrN2S2/c1-2-12-15-9(7-17-12)6-16-11-4-3-8(14)5-10(11)13/h3-5,7H,2,6,14H2,1H3
InChIKeyCNQAUNNIYAHJKL-UHFFFAOYSA-N
MW329.29 g/mol
LogP4.34
Rot. Bonds4

About 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline

3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline (PubChem CID 82840747) has the molecular formula C12H13BrN2S2 and a molecular weight of 329.29 g/mol. Its IUPAC name is 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
PubChem CID82840747
Molecular FormulaC12H13BrN2S2
Molecular Weight329.29 g/mol
Exact Mass327.97
IUPAC Name3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
SMILESCCc1nc(CSc2ccc(N)cc2Br)cs1
InChIInChI=1S/C12H13BrN2S2/c1-2-12-15-9(7-17-12)6-16-11-4-3-8(14)5-10(11)13/h3-5,7H,2,6,14H2,1H3
InChIKeyCNQAUNNIYAHJKL-UHFFFAOYSA-N
XLogP4.34
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-[(5-bromothiophen-3-yl)methylsulfanyl]aniline
CID 82841831
3-bromo-4-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]aniline
CID 82840739
3-bromo-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]aniline
CID 82841387
5-chloro-2-[(2-propyl-1,3-thiazol-4-yl)methylsulfanyl]aniline
CID 43250856
3-bromo-4-(2-methylbutylsulfanyl)aniline
CID 82841459
3-bromo-4-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]aniline
CID 82838568
6-[(4-amino-2-bromophenyl)sulfanylmethyl]pyridine-2-carboxylic acid
CID 106903581
2-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 66145276
3-bromo-4-[(3-ethylimidazol-4-yl)methylsulfanyl]aniline
CID 82841475
3-bromo-4-(2-fluoroethylsulfanyl)aniline
CID 82841634
1-[2-[(2-bromophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 66142930
2-[(2-bromophenyl)sulfanylmethyl]-4-(chloromethyl)-1,3-thiazole
CID 66142867

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The IUPAC name of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline (CID 82840747) is 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline is CCc1nc(CSc2ccc(N)cc2Br)cs1.
What is the InChIKey of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
The InChIKey is CNQAUNNIYAHJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S2/c1-2-12-15-9(7-17-12)6-16-11-4-3-8(14)5-10(11)13/h3-5,7H,2,6,14H2,1H3.
What are the key properties of 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline?
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline has a molecular weight of 329.29 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methylsulfanyl]aniline is sourced from PubChem (CID 82840747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).