4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione

C14H16N2OS — CID 25124942

IUPAC4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(-c2cccc(C3CCOCC3)c2)[nH]1
InChIInChI=1S/C14H16N2OS/c18-14-15-9-13(16-14)12-3-1-2-11(8-12)10-4-6-17-7-5-10/h1-3,8-10H,4-7H2,(H2,15,16,18)
InChIKeyWINHHDPEAOJEIO-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.63
Rot. Bonds2

About 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione

4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione (PubChem CID 25124942) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione
PubChem CID25124942
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione
SMILESS=c1[nH]cc(-c2cccc(C3CCOCC3)c2)[nH]1
InChIInChI=1S/C14H16N2OS/c18-14-15-9-13(16-14)12-3-1-2-11(8-12)10-4-6-17-7-5-10/h1-3,8-10H,4-7H2,(H2,15,16,18)
InChIKeyWINHHDPEAOJEIO-UHFFFAOYSA-N
XLogP3.63
TPSA40.81 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-(oxan-4-yl)phenyl]sulfonylazanium
CID 170757410
2,5-bis[3-(oxolan-3-yl)phenyl]-1,3,4-oxadiazole
CID 138012179
2-[3-(oxan-4-yl)phenoxy]ethanol
CID 115033332
3-(3-cyclobutylphenyl)-1H-pyrazine-2-thione
CID 106522498
5-(3-cyclopentylphenyl)-1H-pyrazol-3-amine
CID 117327434
1-[3-(oxan-4-yl)phenyl]propan-2-amine
CID 117313397
4-(3-phenylphenyl)piperidine
CID 54258001
4-(3-cyclobutylphenyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136770354
2-methyl-2-[3-(oxan-4-yl)phenyl]propan-1-ol
CID 117341023
2-amino-N-[4-[3-(oxan-4-yl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 154669651
6-naphthalen-2-yl-3-(oxan-4-yl)-1H-pyridin-2-one
CID 137477841
3-(3-bromophenyl)oxolane
CID 66521315

Frequently Asked Questions

What is the IUPAC name of 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione (CID 25124942) is 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione is S=c1[nH]cc(-c2cccc(C3CCOCC3)c2)[nH]1.
What is the InChIKey of 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione?
The InChIKey is WINHHDPEAOJEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c18-14-15-9-13(16-14)12-3-1-2-11(8-12)10-4-6-17-7-5-10/h1-3,8-10H,4-7H2,(H2,15,16,18).
What are the key properties of 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione?
4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione has a molecular weight of 260.36 g/mol, XLogP of 3.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(oxan-4-yl)phenyl]-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 25124942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).