(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol

C7H11BrN2S — CID 117188805

IUPAC(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol
SMILESCC(C)n1c(Br)cnc1CS
InChIInChI=1S/C7H11BrN2S/c1-5(2)10-6(8)3-9-7(10)4-11/h3,5,11H,4H2,1-2H3
InChIKeyJZXBSEZHPRWOHA-UHFFFAOYSA-N
MW235.15 g/mol
LogP2.66
Rot. Bonds2

About (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol

(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol (PubChem CID 117188805) has the molecular formula C7H11BrN2S and a molecular weight of 235.15 g/mol. Its IUPAC name is (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol
PubChem CID117188805
Molecular FormulaC7H11BrN2S
Molecular Weight235.15 g/mol
Exact Mass233.98
IUPAC Name(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol
SMILESCC(C)n1c(Br)cnc1CS
InChIInChI=1S/C7H11BrN2S/c1-5(2)10-6(8)3-9-7(10)4-11/h3,5,11H,4H2,1-2H3
InChIKeyJZXBSEZHPRWOHA-UHFFFAOYSA-N
XLogP2.66
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-propan-2-yl-2-propylimidazole
CID 117259416
5-bromo-2-(phenoxymethyl)-1-propan-2-ylimidazole
CID 117188587
5-bromo-2-[(4-methylphenoxy)methyl]-1-propan-2-ylimidazole
CID 117188687
5-bromo-2-ethylsulfanyl-1-propan-2-ylimidazole
CID 117190849
1-(5-bromo-1-propan-2-ylimidazol-2-yl)piperidine
CID 117190594
5-bromo-4-propan-2-yl-1H-imidazo[4,5-b]pyrazin-2-one
CID 87601151
2-(ethylsulfonylmethyl)-5-methyl-1-propan-2-ylimidazole
CID 117188566
(2-bromo-3-propan-2-ylimidazol-4-yl)methanamine
CID 117192918
2,5-dibromo-1-(2-methylpropyl)imidazole
CID 172992452
1-(5-bromo-1-methylimidazol-2-yl)-N-methylmethanamine
CID 83881750
5-bromo-N-ethyl-1-methylimidazol-2-amine
CID 117190521
(5-amino-1-ethylimidazol-2-yl)methanethiol
CID 117188798

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol?
The IUPAC name of (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol (CID 117188805) is (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol.
What is the SMILES notation for (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol?
The canonical SMILES for (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol is CC(C)n1c(Br)cnc1CS.
What is the InChIKey of (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol?
The InChIKey is JZXBSEZHPRWOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2S/c1-5(2)10-6(8)3-9-7(10)4-11/h3,5,11H,4H2,1-2H3.
What are the key properties of (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol?
(5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol has a molecular weight of 235.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-propan-2-ylimidazol-2-yl)methanethiol is sourced from PubChem (CID 117188805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).