4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

C12H21N3OS — CID 66146981

IUPAC4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C12H21N3OS/c1-9(2)14-4-3-10(6-14)7-15-11(8-16)5-13-12(15)17/h5,9-10,16H,3-4,6-8H2,1-2H3,(H,13,17)
InChIKeyQPWCOAUBAJDFPR-UHFFFAOYSA-N
MW255.39 g/mol
LogP1.77
Rot. Bonds4

About 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione

4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (PubChem CID 66146981) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.

Molecular Properties

Compound Name4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
PubChem CID66146981
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione
SMILESCC(C)N1CCC(Cn2c(CO)c[nH]c2=S)C1
InChIInChI=1S/C12H21N3OS/c1-9(2)14-4-3-10(6-14)7-15-11(8-16)5-13-12(15)17/h5,9-10,16H,3-4,6-8H2,1-2H3,(H,13,17)
InChIKeyQPWCOAUBAJDFPR-UHFFFAOYSA-N
XLogP1.77
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.77
H-Bond Donors ≤ 52
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-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The IUPAC name of 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione (CID 66146981) is 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione.
What is the SMILES notation for 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The canonical SMILES for 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is CC(C)N1CCC(Cn2c(CO)c[nH]c2=S)C1.
What is the InChIKey of 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
The InChIKey is QPWCOAUBAJDFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-9(2)14-4-3-10(6-14)7-15-11(8-16)5-13-12(15)17/h5,9-10,16H,3-4,6-8H2,1-2H3,(H,13,17).
What are the key properties of 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione?
4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione has a molecular weight of 255.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1H-imidazole-2-thione is sourced from PubChem (CID 66146981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).