3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

C11H11ClN2OS — CID 66148444

IUPAC3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c12-9-3-1-2-8(4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16)
InChIKeyCVHVSMAAYWTIOU-UHFFFAOYSA-N
MW254.74 g/mol
LogP2.74
Rot. Bonds3

About 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66148444) has the molecular formula C11H11ClN2OS and a molecular weight of 254.74 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66148444
Molecular FormulaC11H11ClN2OS
Molecular Weight254.74 g/mol
Exact Mass254.03
IUPAC Name3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1Cc1cccc(Cl)c1
InChIInChI=1S/C11H11ClN2OS/c12-9-3-1-2-8(4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16)
InChIKeyCVHVSMAAYWTIOU-UHFFFAOYSA-N
XLogP2.74
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.74
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

[3-[(3-chlorophenyl)methyl]triazol-4-yl]methanol
CID 82203683
6-bromo-3-[(3-chlorophenyl)methyl]-1H-benzimidazole-2-thione
CID 63546761
5-acetyl-3-[(3-chlorophenyl)methyl]-1H-pyrimidine-2,4-dione
CID 80643210
3-[(3-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylic acid
CID 56771636
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
7-chloro-3-[(3-chlorophenyl)methyl]-1H-benzimidazol-2-one
CID 117206660
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 62533456
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(3-phenyl-2-sulfanylidene-1H-imidazol-4-yl)methanone
CID 37200842
7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-sulfanylidene-9H-purine-2,6-dione
CID 712735
3-benzyl-4-propan-2-yl-1H-imidazole-2-thione
CID 12519164
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
[3-[(3-chlorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methanol
CID 71649911

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66148444) is 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is CVHVSMAAYWTIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2OS/c12-9-3-1-2-8(4-9)6-14-10(7-15)5-13-11(14)16/h1-5,15H,6-7H2,(H,13,16).
What are the key properties of 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 254.74 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66148444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).