4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione

C10H12N2S — CID 89219002

IUPAC4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione
SMILESCC1C=CC(c2c[nH]c(=S)[nH]2)=CC1
InChIInChI=1S/C10H12N2S/c1-7-2-4-8(5-3-7)9-6-11-10(13)12-9/h2,4-7H,3H2,1H3,(H2,11,12,13)
InChIKeyRMEZGCGYUPDDLA-UHFFFAOYSA-N
MW192.29 g/mol
LogP3.05
Rot. Bonds1

About 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione

4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione (PubChem CID 89219002) has the molecular formula C10H12N2S and a molecular weight of 192.29 g/mol. Its IUPAC name is 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione
PubChem CID89219002
Molecular FormulaC10H12N2S
Molecular Weight192.29 g/mol
Exact Mass192.07
IUPAC Name4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione
SMILESCC1C=CC(c2c[nH]c(=S)[nH]2)=CC1
InChIInChI=1S/C10H12N2S/c1-7-2-4-8(5-3-7)9-6-11-10(13)12-9/h2,4-7H,3H2,1H3,(H2,11,12,13)
InChIKeyRMEZGCGYUPDDLA-UHFFFAOYSA-N
XLogP3.05
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione (CID 89219002) is 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione is CC1C=CC(c2c[nH]c(=S)[nH]2)=CC1.
What is the InChIKey of 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione?
The InChIKey is RMEZGCGYUPDDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2S/c1-7-2-4-8(5-3-7)9-6-11-10(13)12-9/h2,4-7H,3H2,1H3,(H2,11,12,13).
What are the key properties of 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione?
4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione has a molecular weight of 192.29 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylcyclohexa-1,5-dien-1-yl)-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 89219002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).