1-(1-methylimidazol-2-yl)propane-1-thiol

C7H12N2S — CID 174522847

IUPAC1-(1-methylimidazol-2-yl)propane-1-thiol
SMILESCCC(S)c1nccn1C
InChIInChI=1S/C7H12N2S/c1-3-6(10)7-8-4-5-9(7)2/h4-6,10H,3H2,1-2H3
InChIKeyLFRUIKABHRCYNY-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.80
Rot. Bonds2

About 1-(1-methylimidazol-2-yl)propane-1-thiol

1-(1-methylimidazol-2-yl)propane-1-thiol (PubChem CID 174522847) has the molecular formula C7H12N2S and a molecular weight of 156.25 g/mol. Its IUPAC name is 1-(1-methylimidazol-2-yl)propane-1-thiol.

Molecular Properties

Compound Name1-(1-methylimidazol-2-yl)propane-1-thiol
PubChem CID174522847
Molecular FormulaC7H12N2S
Molecular Weight156.25 g/mol
Exact Mass156.07
IUPAC Name1-(1-methylimidazol-2-yl)propane-1-thiol
SMILESCCC(S)c1nccn1C
InChIInChI=1S/C7H12N2S/c1-3-6(10)7-8-4-5-9(7)2/h4-6,10H,3H2,1-2H3
InChIKeyLFRUIKABHRCYNY-UHFFFAOYSA-N
XLogP1.80
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.80
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

1-methyl-2-pentan-3-ylimidazole
CID 89261277
2-(1-methoxypropyl)-1-methylimidazole
CID 118061871
2,2-dimethyl-1-(1-methylimidazol-2-yl)butan-1-ol
CID 115799884
methane;1-(1-methylimidazol-2-yl)ethanol
CID 174578222
ethyl 2-amino-2-(1-methylimidazol-2-yl)acetate;hydrochloride
CID 44891077
1-(1-methylimidazol-2-yl)-2-propylpentan-1-ol
CID 115799892
trimethoxy-[1-(1-methylimidazol-2-yl)propyl]silane
CID 90186472
3-ethyl-1-(1-methylimidazol-2-yl)pentan-1-amine
CID 82922287
1-methyl-2-(1-phenylpropyl)imidazole
CID 67056293
1-(1-methylimidazol-2-yl)propan-1-amine;nitric acid
CID 172745142
N,2-dimethyl-1-(1-methylimidazol-2-yl)butan-1-amine
CID 63974966
(2R)-2-amino-2-(1-methylimidazol-2-yl)acetic acid
CID 26597297

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-2-yl)propane-1-thiol?
The IUPAC name of 1-(1-methylimidazol-2-yl)propane-1-thiol (CID 174522847) is 1-(1-methylimidazol-2-yl)propane-1-thiol.
What is the SMILES notation for 1-(1-methylimidazol-2-yl)propane-1-thiol?
The canonical SMILES for 1-(1-methylimidazol-2-yl)propane-1-thiol is CCC(S)c1nccn1C.
What is the InChIKey of 1-(1-methylimidazol-2-yl)propane-1-thiol?
The InChIKey is LFRUIKABHRCYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S/c1-3-6(10)7-8-4-5-9(7)2/h4-6,10H,3H2,1-2H3.
What are the key properties of 1-(1-methylimidazol-2-yl)propane-1-thiol?
1-(1-methylimidazol-2-yl)propane-1-thiol has a molecular weight of 156.25 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-2-yl)propane-1-thiol is sourced from PubChem (CID 174522847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).