4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione

C17H17N3OS — CID 175538762

IUPAC4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione
SMILESOC(CNc1ccc(-c2ccccc2)cc1)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C17H17N3OS/c21-16(15-10-19-17(22)20-15)11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18,21H,11H2,(H2,19,20,22)
InChIKeyMNIRWOWUROKNAZ-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.88
Rot. Bonds5

About 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione

4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione (PubChem CID 175538762) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione
PubChem CID175538762
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione
SMILESOC(CNc1ccc(-c2ccccc2)cc1)c1c[nH]c(=S)[nH]1
InChIInChI=1S/C17H17N3OS/c21-16(15-10-19-17(22)20-15)11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18,21H,11H2,(H2,19,20,22)
InChIKeyMNIRWOWUROKNAZ-UHFFFAOYSA-N
XLogP3.88
TPSA63.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione (CID 175538762) is 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione is OC(CNc1ccc(-c2ccccc2)cc1)c1c[nH]c(=S)[nH]1.
What is the InChIKey of 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is MNIRWOWUROKNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3OS/c21-16(15-10-19-17(22)20-15)11-18-14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-10,16,18,21H,11H2,(H2,19,20,22).
What are the key properties of 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione?
4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 311.41 g/mol, XLogP of 3.88, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(4-phenylanilino)ethyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 175538762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).