3-ethenyl-1H-imidazole-2-thione

C5H6N2S — CID 135377257

IUPAC3-ethenyl-1H-imidazole-2-thione
SMILESC=Cn1cc[nH]c1=S
InChIInChI=1S/C5H6N2S/c1-2-7-4-3-6-5(7)8/h2-4H,1H2,(H,6,8)
InChIKeyJNVZCAAQJNGVPI-UHFFFAOYSA-N
MW126.18 g/mol
LogP1.65
Rot. Bonds1

About 3-ethenyl-1H-imidazole-2-thione

3-ethenyl-1H-imidazole-2-thione (PubChem CID 135377257) has the molecular formula C5H6N2S and a molecular weight of 126.18 g/mol. Its IUPAC name is 3-ethenyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-ethenyl-1H-imidazole-2-thione
PubChem CID135377257
Molecular FormulaC5H6N2S
Molecular Weight126.18 g/mol
Exact Mass126.03
IUPAC Name3-ethenyl-1H-imidazole-2-thione
SMILESC=Cn1cc[nH]c1=S
InChIInChI=1S/C5H6N2S/c1-2-7-4-3-6-5(7)8/h2-4H,1H2,(H,6,8)
InChIKeyJNVZCAAQJNGVPI-UHFFFAOYSA-N
XLogP1.65
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methimazole
CID 1349907
2-Mercaptoimidazole
CID 1201386
1-ethyl-1H-imidazole-2-thiol
CID 12503264
methimazole S-oxide
CID 55300606
Imidazole-2-thiol, 1-butyl-
CID 3034213
1-propyl-1H-imidazole-2-thiol
CID 4961587
Imidazole-2-thiol, 1-(dimethylaminoethyl)-, hydrochloride
CID 3053436
3-(trideuteriomethyl)-1H-imidazole-2-thione
CID 42641318
Ethenylthiourea
CID 3036306
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265
5-Aminoimidazole-2-thiol
CID 57106218
(3h)-Imidazolethione hydrogen bromide
CID 87554396

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-1H-imidazole-2-thione?
The IUPAC name of 3-ethenyl-1H-imidazole-2-thione (CID 135377257) is 3-ethenyl-1H-imidazole-2-thione.
What is the SMILES notation for 3-ethenyl-1H-imidazole-2-thione?
The canonical SMILES for 3-ethenyl-1H-imidazole-2-thione is C=Cn1cc[nH]c1=S.
What is the InChIKey of 3-ethenyl-1H-imidazole-2-thione?
The InChIKey is JNVZCAAQJNGVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2S/c1-2-7-4-3-6-5(7)8/h2-4H,1H2,(H,6,8).
What are the key properties of 3-ethenyl-1H-imidazole-2-thione?
3-ethenyl-1H-imidazole-2-thione has a molecular weight of 126.18 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-1H-imidazole-2-thione is sourced from PubChem (CID 135377257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).