5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione

C8H10N2S — CID 123854299

IUPAC5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
SMILESC=CC(=C)c1cn(C)c(=S)[nH]1
InChIInChI=1S/C8H10N2S/c1-4-6(2)7-5-10(3)8(11)9-7/h4-5H,1-2H2,3H3,(H,9,11)
InChIKeyPVHWJTLOVBUNIR-UHFFFAOYSA-N
MW166.25 g/mol
LogP2.28
Rot. Bonds2

About 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione

5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione (PubChem CID 123854299) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
PubChem CID123854299
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione
SMILESC=CC(=C)c1cn(C)c(=S)[nH]1
InChIInChI=1S/C8H10N2S/c1-4-6(2)7-5-10(3)8(11)9-7/h4-5H,1-2H2,3H3,(H,9,11)
InChIKeyPVHWJTLOVBUNIR-UHFFFAOYSA-N
XLogP2.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2H-imidazole-2-thione, 1,3-dihydro-5-(1-methylethyl)-1-(2-propen-1-yl)-
CID 12519167
1-tert-butyl-2H-imidazo[1,5-a]pyridine-3-thione
CID 24967145
1-Methyl-4-methylidene-5-propan-2-ylpyrimidine-2-thione
CID 58287880
4-hydroxy-5-prop-1-en-2-yl-3-prop-2-enyl-1H-imidazole-2-thione
CID 91417655
3,5-bis(prop-2-enyl)-1H-imidazole-2-thione
CID 140241123
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-dihydroimidazole-2-thione
CID 142921704
5-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-propan-2-yl-1H-imidazole-2-thione
CID 143721268
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2H-imidazo[1,5-a]pyridine-3-thione
CID 143721282
6-[ethyl-[(2Z)-penta-2,4-dien-2-yl]amino]-3,4-dimethyl-1H-pyridine-2-thione
CID 144797875
5-methyl-4-methylidene-1H-pyrimidine-2-thione
CID 166950172
1-Ethyl-5-methyl-4-methylidenepyrimidine-2-thione
CID 174262685
4-tert-butyl-3-prop-2-enyl-1H-imidazole-2-thione
CID 12519166

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione?
The IUPAC name of 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione (CID 123854299) is 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione.
What is the SMILES notation for 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione?
The canonical SMILES for 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione is C=CC(=C)c1cn(C)c(=S)[nH]1.
What is the InChIKey of 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione?
The InChIKey is PVHWJTLOVBUNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c1-4-6(2)7-5-10(3)8(11)9-7/h4-5H,1-2H2,3H3,(H,9,11).
What are the key properties of 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione?
5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione has a molecular weight of 166.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dien-2-yl-3-methyl-1H-imidazole-2-thione is sourced from PubChem (CID 123854299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).