4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione

C9H12N4OS — CID 91415254

IUPAC4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
SMILESOc1c[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5-7,14H,1,3-4H2,(H,11,15)
InChIKeyBTYQPVQSBFAHFD-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.54
Rot. Bonds4

About 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione

4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione (PubChem CID 91415254) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
PubChem CID91415254
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione
SMILESOc1c[nH]c(=S)n1CCCn1ccnc1
InChIInChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5-7,14H,1,3-4H2,(H,11,15)
InChIKeyBTYQPVQSBFAHFD-UHFFFAOYSA-N
XLogP1.54
TPSA58.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(hydroxymethyl)-3-(4-imidazol-1-ylbutyl)-1H-imidazole-2-thione
CID 66146569
3-(3-imidazol-1-ylpropyl)-1H-pyrimidine-2,4-dione
CID 107104039
3-(4-imidazol-1-ylbutyl)-7-methyl-1H-imidazo[4,5-b]pyridine-2-thione
CID 79287920
4-imidazol-1-ylbutanethioamide
CID 19417737
1-(14-imidazol-1-yltetradecyl)imidazole;hydrochloride
CID 57391442
1-(3-imidazol-1-ylpropyl)-5-(1H-indol-3-yl)-4-methylpyrrole-2,3-diol
CID 91539299
5-fluoro-3-(4-imidazol-1-ylbutyl)-1H-benzimidazole-2-thione
CID 62378551
7-imidazol-1-ylheptane-1-thiol
CID 156850258
1-(3-imidazol-1-ylpropyl)-4-methyl-5-(4-methylphenyl)pyrrole-2,3-diol
CID 90890564
6-amino-1-(3-imidazol-1-ylpropyl)pyrimidine-2,4-dione
CID 28994143
1-(3-imidazol-1-ylpropyl)-4-(1H-indol-3-yl)-5-(trifluoromethyl)pyrrole-2,3-diol
CID 91546104
4-imidazol-1-ylbutanenitrile
CID 10855507

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione?
The IUPAC name of 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione (CID 91415254) is 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione.
What is the SMILES notation for 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione?
The canonical SMILES for 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione is Oc1c[nH]c(=S)n1CCCn1ccnc1.
What is the InChIKey of 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione?
The InChIKey is BTYQPVQSBFAHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c14-8-6-11-9(15)13(8)4-1-3-12-5-2-10-7-12/h2,5-7,14H,1,3-4H2,(H,11,15).
What are the key properties of 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione?
4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione has a molecular weight of 224.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-imidazol-1-ylpropyl)-1H-imidazole-2-thione is sourced from PubChem (CID 91415254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).