3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

C10H19N3OS — CID 66146984

IUPAC3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCN(C)CCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H19N3OS/c1-12(2)5-3-4-6-13-9(8-14)7-11-10(13)15/h7,14H,3-6,8H2,1-2H3,(H,11,15)
InChIKeyQIXFDNSLQHCLFT-UHFFFAOYSA-N
MW229.35 g/mol
LogP1.38
Rot. Bonds6

About 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione

3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66146984) has the molecular formula C10H19N3OS and a molecular weight of 229.35 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66146984
Molecular FormulaC10H19N3OS
Molecular Weight229.35 g/mol
Exact Mass229.12
IUPAC Name3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCN(C)CCCCn1c(CO)c[nH]c1=S
InChIInChI=1S/C10H19N3OS/c1-12(2)5-3-4-6-13-9(8-14)7-11-10(13)15/h7,14H,3-6,8H2,1-2H3,(H,11,15)
InChIKeyQIXFDNSLQHCLFT-UHFFFAOYSA-N
XLogP1.38
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
3-ethyl-5-(hydroxymethyl)-1H-imidazole-2-thione
CID 151728307
4-(hydroxymethyl)-3-(3,3,3-trifluoropropyl)-1H-imidazole-2-thione
CID 66146571
4-(hydroxymethyl)-3-(4,4,4-trifluorobutan-2-yl)-1H-imidazole-2-thione
CID 105926583
4-(hydroxymethyl)-3-(2,2,3,3-tetrafluoropropyl)-1H-imidazole-2-thione
CID 106290827
3-(2,2-difluoroethyl)-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 115409368
4-(hydroxymethyl)-3-(4,4,4-trifluorobutyl)-1H-imidazole-2-thione
CID 115522961
4-(hydroxymethyl)-3-(5,5,5-trifluoropentyl)-1H-imidazole-2-thione
CID 115522962
[1-(2,2-Difluoropropyl)-2-sulfanyl-1h-imidazol-5-yl]methanol
CID 164654772
3-cyclopentyl-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 40505222
4-(hydroxymethyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-imidazole-2-thione
CID 18738686

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66146984) is 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CN(C)CCCCn1c(CO)c[nH]c1=S.
What is the InChIKey of 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is QIXFDNSLQHCLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3OS/c1-12(2)5-3-4-6-13-9(8-14)7-11-10(13)15/h7,14H,3-6,8H2,1-2H3,(H,11,15).
What are the key properties of 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 229.35 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butyl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66146984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).