4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione

C25H20N4OS — CID 146518315

IUPAC4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)c1ncc(-c2ccc3c(c2)c2ccoc2c2cc(-c4c[nH]c(=S)[nH]4)ccc32)[nH]1
InChIInChI=1S/C25H20N4OS/c1-13(2)24-26-11-21(28-24)14-3-5-16-17-6-4-15(22-12-27-25(31)29-22)10-20(17)23-18(7-8-30-23)19(16)9-14/h3-13H,1-2H3,(H,26,28)(H2,27,29,31)
InChIKeyPYRXOQDJWXGLBM-UHFFFAOYSA-N
MW424.53 g/mol
LogP7.31
Rot. Bonds3

About 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione

4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione (PubChem CID 146518315) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione
PubChem CID146518315
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione
SMILESCC(C)c1ncc(-c2ccc3c(c2)c2ccoc2c2cc(-c4c[nH]c(=S)[nH]4)ccc32)[nH]1
InChIInChI=1S/C25H20N4OS/c1-13(2)24-26-11-21(28-24)14-3-5-16-17-6-4-15(22-12-27-25(31)29-22)10-20(17)23-18(7-8-30-23)19(16)9-14/h3-13H,1-2H3,(H,26,28)(H2,27,29,31)
InChIKeyPYRXOQDJWXGLBM-UHFFFAOYSA-N
XLogP7.31
TPSA73.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione (CID 146518315) is 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione is CC(C)c1ncc(-c2ccc3c(c2)c2ccoc2c2cc(-c4c[nH]c(=S)[nH]4)ccc32)[nH]1.
What is the InChIKey of 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione?
The InChIKey is PYRXOQDJWXGLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-13(2)24-26-11-21(28-24)14-3-5-16-17-6-4-15(22-12-27-25(31)29-22)10-20(17)23-18(7-8-30-23)19(16)9-14/h3-13H,1-2H3,(H,26,28)(H2,27,29,31).
What are the key properties of 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione?
4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione has a molecular weight of 424.53 g/mol, XLogP of 7.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-propan-2-yl-1H-imidazol-5-yl)phenanthro[10,9-b]furan-10-yl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 146518315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).