4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione

C9H10N2OS2 — CID 66146780

IUPAC4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C9H10N2OS2/c12-5-8-3-10-9(13)11(8)4-7-1-2-14-6-7/h1-3,6,12H,4-5H2,(H,10,13)
InChIKeySIPRKSNQDRKBPC-UHFFFAOYSA-N
MW226.33 g/mol
LogP2.15
Rot. Bonds3

About 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione

4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione (PubChem CID 66146780) has the molecular formula C9H10N2OS2 and a molecular weight of 226.33 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione
PubChem CID66146780
Molecular FormulaC9H10N2OS2
Molecular Weight226.33 g/mol
Exact Mass226.02
IUPAC Name4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C9H10N2OS2/c12-5-8-3-10-9(13)11(8)4-7-1-2-14-6-7/h1-3,6,12H,4-5H2,(H,10,13)
InChIKeySIPRKSNQDRKBPC-UHFFFAOYSA-N
XLogP2.15
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.33
LogP ≤ 52.15
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

3-benzyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 2779712
3-pyridin-4-yl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245669
3-propyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245578
3-cyclopropyl-4-(thiophen-3-ylmethyl)-1H-1,2,4-triazole-5-thione
CID 63245580
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
4-(hydroxymethyl)-3-[(1-methylcyclopentyl)methyl]-1H-imidazole-2-thione
CID 66147612
1-ethyl-3-methyl-6-(thiophen-3-ylmethyl)-4H-imidazo[4,5-d]pyrazole-5-thione
CID 79305533
3-[2-(diethylamino)-2-phenylethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148433
1-(thiophen-3-ylmethyl)pyrrole-2-carbothioamide
CID 114654220
3-[(1,1-dioxothiolan-3-yl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66147608
4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
CID 66146569
[3-(1-thiophen-3-ylpropan-2-yl)imidazol-4-yl]methanol
CID 66150617

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione (CID 66146780) is 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1Cc1ccsc1.
What is the InChIKey of 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione?
The InChIKey is SIPRKSNQDRKBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2OS2/c12-5-8-3-10-9(13)11(8)4-7-1-2-14-6-7/h1-3,6,12H,4-5H2,(H,10,13).
What are the key properties of 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione has a molecular weight of 226.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(thiophen-3-ylmethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).