(4-bromo-1-methylimidazol-2-yl)methanethiol

C5H7BrN2S — CID 117187457

IUPAC(4-bromo-1-methylimidazol-2-yl)methanethiol
SMILESCn1cc(Br)nc1CS
InChIInChI=1S/C5H7BrN2S/c1-8-2-4(6)7-5(8)3-9/h2,9H,3H2,1H3
InChIKeySKGQNMBWLZHAHP-UHFFFAOYSA-N
MW207.10 g/mol
LogP1.61
Rot. Bonds1

About (4-bromo-1-methylimidazol-2-yl)methanethiol

(4-bromo-1-methylimidazol-2-yl)methanethiol (PubChem CID 117187457) has the molecular formula C5H7BrN2S and a molecular weight of 207.10 g/mol. Its IUPAC name is (4-bromo-1-methylimidazol-2-yl)methanethiol.

Molecular Properties

Compound Name(4-bromo-1-methylimidazol-2-yl)methanethiol
PubChem CID117187457
Molecular FormulaC5H7BrN2S
Molecular Weight207.10 g/mol
Exact Mass205.95
IUPAC Name(4-bromo-1-methylimidazol-2-yl)methanethiol
SMILESCn1cc(Br)nc1CS
InChIInChI=1S/C5H7BrN2S/c1-8-2-4(6)7-5(8)3-9/h2,9H,3H2,1H3
InChIKeySKGQNMBWLZHAHP-UHFFFAOYSA-N
XLogP1.61
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.10
LogP ≤ 51.61
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

N-[(4-bromo-1-methylimidazol-2-yl)methyl]ethanamine
CID 117187425
2-(4-bromo-1-methylimidazol-2-yl)acetic acid
CID 175221761
N-[(4-bromo-1-methylimidazol-2-yl)methyl]cyclopentanamine
CID 117187124
4-bromo-N,N-diethyl-1-methylimidazol-2-amine
CID 172992482
4-bromo-N,1-dimethylimidazol-2-amine
CID 117189285
2-(azetidin-1-yl)-4-bromo-1-methylimidazole
CID 172992766
(1-methyl-4-prop-1-en-2-ylimidazol-2-yl)methanol
CID 123594055
1-(4-bromo-1-propan-2-ylimidazol-2-yl)-N,N-dimethylmethanamine
CID 117187504
4-bromo-1-methyl-2-(3-methylphenyl)imidazole
CID 30032990
2,4-dibromo-1-ethylimidazole
CID 90043708
(4-methoxy-1-methylimidazol-2-yl)methanol
CID 57005292
4-bromo-2-ethyl-1-pentan-2-ylimidazole
CID 18516014

Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylimidazol-2-yl)methanethiol?
The IUPAC name of (4-bromo-1-methylimidazol-2-yl)methanethiol (CID 117187457) is (4-bromo-1-methylimidazol-2-yl)methanethiol.
What is the SMILES notation for (4-bromo-1-methylimidazol-2-yl)methanethiol?
The canonical SMILES for (4-bromo-1-methylimidazol-2-yl)methanethiol is Cn1cc(Br)nc1CS.
What is the InChIKey of (4-bromo-1-methylimidazol-2-yl)methanethiol?
The InChIKey is SKGQNMBWLZHAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrN2S/c1-8-2-4(6)7-5(8)3-9/h2,9H,3H2,1H3.
What are the key properties of (4-bromo-1-methylimidazol-2-yl)methanethiol?
(4-bromo-1-methylimidazol-2-yl)methanethiol has a molecular weight of 207.10 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylimidazol-2-yl)methanethiol is sourced from PubChem (CID 117187457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).