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

C9H16N2OS — CID 66145715

IUPAC4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione
SMILESCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-3-4-7(2)11-8(6-12)5-10-9(11)13/h5,7,12H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyODTYQDNGUSTKGE-UHFFFAOYSA-N
MW200.31 g/mol
LogP2.40
Rot. Bonds4

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

4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione (PubChem CID 66145715) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione
PubChem CID66145715
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione
SMILESCCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C9H16N2OS/c1-3-4-7(2)11-8(6-12)5-10-9(11)13/h5,7,12H,3-4,6H2,1-2H3,(H,10,13)
InChIKeyODTYQDNGUSTKGE-UHFFFAOYSA-N
XLogP2.40
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
3-ethyl-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 151728307
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115522962
[1-(2,2-Difluoropropyl)-2-sulfanyl-1h-imidazol-5-yl]methanol
CID 164654772
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
1-Cyclopropylmethyl-5-hydroxymethyl-2-mercaptoimidazole
CID 22938641
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione (CID 66145715) is 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione is CCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione?
The InChIKey is ODTYQDNGUSTKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-4-7(2)11-8(6-12)5-10-9(11)13/h5,7,12H,3-4,6H2,1-2H3,(H,10,13).
What are the key properties of 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione has a molecular weight of 200.31 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-pentan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 66145715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).