5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine

C11H10BrN3O2S2 — CID 60791058

IUPAC5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10BrN3O2S2/c1-6-10(19-11(13)14-6)18-5-7-2-3-8(15(16)17)4-9(7)12/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyRJODYVKACDOATF-UHFFFAOYSA-N
MW360.26 g/mol
LogP4.00
Rot. Bonds4

About 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine

5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 60791058) has the molecular formula C11H10BrN3O2S2 and a molecular weight of 360.26 g/mol. Its IUPAC name is 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
PubChem CID60791058
Molecular FormulaC11H10BrN3O2S2
Molecular Weight360.26 g/mol
Exact Mass358.94
IUPAC Name5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
SMILESCc1nc(N)sc1SCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C11H10BrN3O2S2/c1-6-10(19-11(13)14-6)18-5-7-2-3-8(15(16)17)4-9(7)12/h2-4H,5H2,1H3,(H2,13,14)
InChIKeyRJODYVKACDOATF-UHFFFAOYSA-N
XLogP4.00
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.26
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[(3-nitrophenyl)methylsulfanyl]-1,3-thiazol-2-amine
CID 24700555
2-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825217
5-[(4-chloro-2-fluorophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 114849686
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
5-[(2-methoxyphenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine
CID 43250689
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]furan-2-carboxylic acid
CID 63943003
(2S)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039906
(2R)-1-(2-bromo-4-nitrophenyl)propan-2-amine
CID 130039432
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine (CID 60791058) is 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine is Cc1nc(N)sc1SCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is RJODYVKACDOATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O2S2/c1-6-10(19-11(13)14-6)18-5-7-2-3-8(15(16)17)4-9(7)12/h2-4H,5H2,1H3,(H2,13,14).
What are the key properties of 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine?
5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 360.26 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-4-nitrophenyl)methylsulfanyl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 60791058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).