3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

C11H18N2O2S — CID 64864717

IUPAC3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C11H18N2O2S/c1-8(2)10-5-12-11(16)13(10)6-9-7-14-3-4-15-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16)
InChIKeyGNHSJZLEKZPMSN-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.08
Rot. Bonds3

About 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864717) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864717
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CC1COCCO1
InChIInChI=1S/C11H18N2O2S/c1-8(2)10-5-12-11(16)13(10)6-9-7-14-3-4-15-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16)
InChIKeyGNHSJZLEKZPMSN-UHFFFAOYSA-N
XLogP2.08
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
3-[2-(3-methylbutoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64862789
3-(2-butoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862790
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(oxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863558
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740
3-(2-morpholin-4-ylethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864320
3-(1-morpholin-4-ylpropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864329
3-(1-ethoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64864918
3-[2-(2-methoxyethoxy)ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64864920
3-(3-morpholin-4-ylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865103
3-(3-ethoxypropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64865495

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864717) is 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CC1COCCO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is GNHSJZLEKZPMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-8(2)10-5-12-11(16)13(10)6-9-7-14-3-4-15-9/h5,8-9H,3-4,6-7H2,1-2H3,(H,12,16).
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 242.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).