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

C8H12N2OS — CID 22938641

IUPAC3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CC1
InChIInChI=1S/C8H12N2OS/c11-5-7-3-9-8(12)10(7)4-6-1-2-6/h3,6,11H,1-2,4-5H2,(H,9,12)
InChIKeyJHZLADQXOVNTIE-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.45
Rot. Bonds3

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

3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 22938641) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID22938641
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESOCc1c[nH]c(=S)n1CC1CC1
InChIInChI=1S/C8H12N2OS/c11-5-7-3-9-8(12)10(7)4-6-1-2-6/h3,6,11H,1-2,4-5H2,(H,9,12)
InChIKeyJHZLADQXOVNTIE-UHFFFAOYSA-N
XLogP1.45
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.45
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

(1-ethyl-2-sulfanyl-1H-imidazol-5-yl)methanol
CID 22988644
5-(Hydroxymethyl)-1-methyl-1,3-dihydro-2H-imidazole-2-thione
CID 2801430
4-(hydroxymethyl)-3-[1-(trifluoromethyl)cyclopropyl]-1H-imidazole-2-thione
CID 106215385
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
5-Hydroxymethyl-1-isopropyl-2-mercaptoimidazole
CID 22938592
(2-mercapto-1-propyl-1H-imidazol-5-yl)methanol
CID 22938703
5-Hydroxymethyl-1-isobutyl-2-mercaptoimidazole
CID 22938721
1-(3-Hydroxypropyl)-2-mercapto-5-hydroxymethylimidazole
CID 22988648
3-cyclopropyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289703
4-(hydroxymethyl)-3-(3-methoxypropyl)-1H-imidazole-2-thione
CID 28289708
3-[2-(dimethylamino)ethyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 28289712

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 22938641) is 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is OCc1c[nH]c(=S)n1CC1CC1.
What is the InChIKey of 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is JHZLADQXOVNTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c11-5-7-3-9-8(12)10(7)4-6-1-2-6/h3,6,11H,1-2,4-5H2,(H,9,12).
What are the key properties of 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 184.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 22938641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).