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

C12H23N3S — CID 64863372

IUPAC3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCCN(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)11-9-13-12(16)15(11)8-6-5-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,16)
InChIKeyJNJINSNZPWJTBX-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.01
Rot. Bonds6

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

3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione (PubChem CID 64863372) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione.

Molecular Properties

Compound Name3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
PubChem CID64863372
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione
SMILESCC(C)c1c[nH]c(=S)n1CCCCN(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)11-9-13-12(16)15(11)8-6-5-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,16)
InChIKeyJNJINSNZPWJTBX-UHFFFAOYSA-N
XLogP3.01
TPSA23.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione?
The IUPAC name of 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione (CID 64863372) is 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione.
What is the SMILES notation for 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione?
The canonical SMILES for 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione is CC(C)c1c[nH]c(=S)n1CCCCN(C)C.
What is the InChIKey of 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione?
The InChIKey is JNJINSNZPWJTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(2)11-9-13-12(16)15(11)8-6-5-7-14(3)4/h9-10H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione?
3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione has a molecular weight of 241.40 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)butyl]-4-propan-2-yl-1H-imidazole-2-thione is sourced from PubChem (CID 64863372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).