4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione

C7H12N2O2S — CID 22988648

IUPAC4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione
SMILESOCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H12N2O2S/c10-3-1-2-9-6(5-11)4-8-7(9)12/h4,10-11H,1-3,5H2,(H,8,12)
InChIKeyFVKVUIQMAIWGRA-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.42
Rot. Bonds4

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

4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione (PubChem CID 22988648) has the molecular formula C7H12N2O2S and a molecular weight of 188.25 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione
PubChem CID22988648
Molecular FormulaC7H12N2O2S
Molecular Weight188.25 g/mol
Exact Mass188.06
IUPAC Name4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione
SMILESOCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C7H12N2O2S/c10-3-1-2-9-6(5-11)4-8-7(9)12/h4,10-11H,1-3,5H2,(H,8,12)
InChIKeyFVKVUIQMAIWGRA-UHFFFAOYSA-N
XLogP0.42
TPSA61.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione (CID 22988648) is 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione is OCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione?
The InChIKey is FVKVUIQMAIWGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2S/c10-3-1-2-9-6(5-11)4-8-7(9)12/h4,10-11H,1-3,5H2,(H,8,12).
What are the key properties of 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione has a molecular weight of 188.25 g/mol, XLogP of 0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-(3-hydroxypropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 22988648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).