3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione

C14H18N2S — CID 64865679

IUPAC3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCc1cccc(C)c1-n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H18N2S/c1-9(2)12-8-15-14(17)16(12)13-10(3)6-5-7-11(13)4/h5-9H,1-4H3,(H,15,17)
InChIKeyJWDKQJRRDHULNF-UHFFFAOYSA-N
MW246.38 g/mol
LogP4.28
Rot. Bonds2

About 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64865679) has the molecular formula C14H18N2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64865679
Molecular FormulaC14H18N2S
Molecular Weight246.38 g/mol
Exact Mass246.12
IUPAC Name3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCc1cccc(C)c1-n1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C14H18N2S/c1-9(2)12-8-15-14(17)16(12)13-10(3)6-5-7-11(13)4/h5-9H,1-4H3,(H,15,17)
InChIKeyJWDKQJRRDHULNF-UHFFFAOYSA-N
XLogP4.28
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64865679) is 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione is Cc1cccc(C)c1-n1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is JWDKQJRRDHULNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2S/c1-9(2)12-8-15-14(17)16(12)13-10(3)6-5-7-11(13)4/h5-9H,1-4H3,(H,15,17).
What are the key properties of 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 246.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylphenyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64865679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).