3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione

C11H20N2OS — CID 64864723

IUPAC3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-9(2)10-8-12-11(15)13(10)6-4-5-7-14-3/h8-9H,4-7H2,1-3H3,(H,12,15)
InChIKeySWWPDDPAPPXJGF-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.10
Rot. Bonds6

About 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione

3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64864723) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64864723
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione
SMILESCOCCCCn1c(C(C)C)c[nH]c1=S
InChIInChI=1S/C11H20N2OS/c1-9(2)10-8-12-11(15)13(10)6-4-5-7-14-3/h8-9H,4-7H2,1-3H3,(H,12,15)
InChIKeySWWPDDPAPPXJGF-UHFFFAOYSA-N
XLogP3.10
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-(2-methoxyethyl)-1H-imidazole-2-thiol
CID 12519159
1-(2-methoxyethyl)-5-(propan-2-yl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519162
5-tert-butyl-1-(3-methoxypropyl)-1,3-dihydro-2H-imidazole-2-thione
CID 12519169
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-(oxan-4-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64862994
3-(1-methoxypropan-2-yl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863162
3-(oxolan-3-ylmethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863185
3-(3-methoxy-2-methylpropyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863371
3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863372
3-[2-[2-methoxyethyl(methyl)amino]ethyl]-4-propan-2-yl-1H-imidazole-2-thione
CID 64863562
3-(2-ethoxyethyl)-4-propan-2-yl-1H-imidazole-2-thione
CID 64863740

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione (CID 64864723) is 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione is COCCCCn1c(C(C)C)c[nH]c1=S.
What is the InChIKey of 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is SWWPDDPAPPXJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-9(2)10-8-12-11(15)13(10)6-4-5-7-14-3/h8-9H,4-7H2,1-3H3,(H,12,15).
What are the key properties of 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione?
3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 228.36 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybutyl)-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64864723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).