4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione

C17H24N2OS2 — CID 175502262

IUPAC4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)(C)c1ccc(OCCCSCc2c[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C17H24N2OS2/c1-17(2,3)13-5-7-15(8-6-13)20-9-4-10-22-12-14-11-18-16(21)19-14/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyHEXMDQLKACXZBT-UHFFFAOYSA-N
MW336.53 g/mol
LogP5.07
Rot. Bonds7

About 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione

4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 175502262) has the molecular formula C17H24N2OS2 and a molecular weight of 336.53 g/mol. Its IUPAC name is 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione
PubChem CID175502262
Molecular FormulaC17H24N2OS2
Molecular Weight336.53 g/mol
Exact Mass336.13
IUPAC Name4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)(C)c1ccc(OCCCSCc2c[nH]c(=S)[nH]2)cc1
InChIInChI=1S/C17H24N2OS2/c1-17(2,3)13-5-7-15(8-6-13)20-9-4-10-22-12-14-11-18-16(21)19-14/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21)
InChIKeyHEXMDQLKACXZBT-UHFFFAOYSA-N
XLogP5.07
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.53
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione (CID 175502262) is 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione is CC(C)(C)c1ccc(OCCCSCc2c[nH]c(=S)[nH]2)cc1.
What is the InChIKey of 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is HEXMDQLKACXZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2OS2/c1-17(2,3)13-5-7-15(8-6-13)20-9-4-10-22-12-14-11-18-16(21)19-14/h5-8,11H,4,9-10,12H2,1-3H3,(H2,18,19,21).
What are the key properties of 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione?
4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 336.53 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-tert-butylphenoxy)propylsulfanylmethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 175502262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).