1-deuterio-3-methylimidazole-2-thione

C4H6N2S — CID 138396084

IUPAC1-deuterio-3-methylimidazole-2-thione
SMILES[2H]n1ccn(C)c1=S
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i/hD
InChIKeyPMRYVIKBURPHAH-DYCDLGHISA-N
MW115.18 g/mol
LogP1.08
Rot. Bonds

About 1-deuterio-3-methylimidazole-2-thione

1-deuterio-3-methylimidazole-2-thione (PubChem CID 138396084) has the molecular formula C4H6N2S and a molecular weight of 115.18 g/mol. Its IUPAC name is 1-deuterio-3-methylimidazole-2-thione.

Molecular Properties

Compound Name1-deuterio-3-methylimidazole-2-thione
PubChem CID138396084
Molecular FormulaC4H6N2S
Molecular Weight115.18 g/mol
Exact Mass115.03
IUPAC Name1-deuterio-3-methylimidazole-2-thione
SMILES[2H]n1ccn(C)c1=S
InChIInChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i/hD
InChIKeyPMRYVIKBURPHAH-DYCDLGHISA-N
XLogP1.08
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 51.08
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-(2-Methylpropyl)-1H-imidazole-2-thiol
CID 3035130
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-tert-butyl-1H-imidazole-2-thiol
CID 12030030
1-(Propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12503265

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-3-methylimidazole-2-thione?
The IUPAC name of 1-deuterio-3-methylimidazole-2-thione (CID 138396084) is 1-deuterio-3-methylimidazole-2-thione.
What is the SMILES notation for 1-deuterio-3-methylimidazole-2-thione?
The canonical SMILES for 1-deuterio-3-methylimidazole-2-thione is [2H]n1ccn(C)c1=S.
What is the InChIKey of 1-deuterio-3-methylimidazole-2-thione?
The InChIKey is PMRYVIKBURPHAH-DYCDLGHISA-N. The full InChI is InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)/i/hD.
What are the key properties of 1-deuterio-3-methylimidazole-2-thione?
1-deuterio-3-methylimidazole-2-thione has a molecular weight of 115.18 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-3-methylimidazole-2-thione is sourced from PubChem (CID 138396084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).