3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione

C13H25N3OS — CID 66145716

IUPAC3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCN(CC)CCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C13H25N3OS/c1-4-15(5-2)8-6-7-11(3)16-12(10-17)9-14-13(16)18/h9,11,17H,4-8,10H2,1-3H3,(H,14,18)
InChIKeySFOBTVHLGHZUAA-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.72
Rot. Bonds8

About 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione

3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione (PubChem CID 66145716) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
PubChem CID66145716
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione
SMILESCCN(CC)CCCC(C)n1c(CO)c[nH]c1=S
InChIInChI=1S/C13H25N3OS/c1-4-15(5-2)8-6-7-11(3)16-12(10-17)9-14-13(16)18/h9,11,17H,4-8,10H2,1-3H3,(H,14,18)
InChIKeySFOBTVHLGHZUAA-UHFFFAOYSA-N
XLogP2.72
TPSA44.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.72
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 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The IUPAC name of 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione (CID 66145716) is 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione.
What is the SMILES notation for 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The canonical SMILES for 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione is CCN(CC)CCCC(C)n1c(CO)c[nH]c1=S.
What is the InChIKey of 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
The InChIKey is SFOBTVHLGHZUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-4-15(5-2)8-6-7-11(3)16-12(10-17)9-14-13(16)18/h9,11,17H,4-8,10H2,1-3H3,(H,14,18).
What are the key properties of 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione?
3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione has a molecular weight of 271.43 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(diethylamino)pentan-2-yl]-4-(hydroxymethyl)-1H-imidazole-2-thione is sourced from PubChem (CID 66145716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).