4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione

C9H16N2O2S — CID 66145941

IUPAC4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCOCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-7(3-4-13-2)11-8(6-12)5-10-9(11)14/h5,7,12H,3-4,6H2,1-2H3,(H,10,14)
InChIKeyNLCQDSJTBOWOLX-UHFFFAOYSA-N
MW216.31 g/mol
LogP1.64
Rot. Bonds5

About 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione (PubChem CID 66145941) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
PubChem CID66145941
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione
SMILESCOCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2O2S/c1-7(3-4-13-2)11-8(6-12)5-10-9(11)14/h5,7,12H,3-4,6H2,1-2H3,(H,10,14)
InChIKeyNLCQDSJTBOWOLX-UHFFFAOYSA-N
XLogP1.64
TPSA50.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-ethyl-2-sulfanyl-1H-imidazol-5-yl)methanol
CID 22988644
5-(Hydroxymethyl)-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 2801430
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
5-Hydroxymethyl-1-isobutyl-2-mercaptoimidazole
CID 22938721
1-(3-Hydroxypropyl)-2-mercapto-5-hydroxymethylimidazole
CID 22988648
3-cyclopropyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289703
4-(hydroxymethyl)-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 28289708
3-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289712
3-[3-(dimethylamino)propyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289714
1-(3-Ethoxypropyl)-5-(hydroxymethyl)-1,3-dihydro-2H-imidazole-2-thione
CID 28289736

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione (CID 66145941) is 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione is COCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
The InChIKey is NLCQDSJTBOWOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(3-4-13-2)11-8(6-12)5-10-9(11)14/h5,7,12H,3-4,6H2,1-2H3,(H,10,14).
What are the key properties of 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione has a molecular weight of 216.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(4-methoxybutan-2-yl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).