3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline

C11H11BrN2S2 — CID 43349846

IUPAC3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1csc(SCc2c(N)cccc2Br)n1
InChIInChI=1S/C11H11BrN2S2/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3
InChIKeyBHBLRJOXRYHUMC-UHFFFAOYSA-N
MW315.26 g/mol
LogP4.09
Rot. Bonds3

About 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline

3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline (PubChem CID 43349846) has the molecular formula C11H11BrN2S2 and a molecular weight of 315.26 g/mol. Its IUPAC name is 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline
PubChem CID43349846
Molecular FormulaC11H11BrN2S2
Molecular Weight315.26 g/mol
Exact Mass313.95
IUPAC Name3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline
SMILESCc1csc(SCc2c(N)cccc2Br)n1
InChIInChI=1S/C11H11BrN2S2/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3
InChIKeyBHBLRJOXRYHUMC-UHFFFAOYSA-N
XLogP4.09
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline?
The IUPAC name of 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline (CID 43349846) is 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline is Cc1csc(SCc2c(N)cccc2Br)n1.
What is the InChIKey of 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline?
The InChIKey is BHBLRJOXRYHUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2S2/c1-7-5-15-11(14-7)16-6-8-9(12)3-2-4-10(8)13/h2-5H,6,13H2,1H3.
What are the key properties of 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline?
3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline has a molecular weight of 315.26 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]aniline is sourced from PubChem (CID 43349846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).