4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione

C8H15N3S — CID 12769840

IUPAC4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione
SMILESCc1[nH]c(=S)[nH]c1CCCCN
InChIInChI=1S/C8H15N3S/c1-6-7(4-2-3-5-9)11-8(12)10-6/h2-5,9H2,1H3,(H2,10,11,12)
InChIKeyFBDMXJGIYFSHQX-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.66
Rot. Bonds4

About 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione

4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione (PubChem CID 12769840) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione.

Molecular Properties

Compound Name4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione
PubChem CID12769840
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione
SMILESCc1[nH]c(=S)[nH]c1CCCCN
InChIInChI=1S/C8H15N3S/c1-6-7(4-2-3-5-9)11-8(12)10-6/h2-5,9H2,1H3,(H2,10,11,12)
InChIKeyFBDMXJGIYFSHQX-UHFFFAOYSA-N
XLogP1.66
TPSA57.60 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione?
The IUPAC name of 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione (CID 12769840) is 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione.
What is the SMILES notation for 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione?
The canonical SMILES for 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione is Cc1[nH]c(=S)[nH]c1CCCCN.
What is the InChIKey of 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione?
The InChIKey is FBDMXJGIYFSHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c1-6-7(4-2-3-5-9)11-8(12)10-6/h2-5,9H2,1H3,(H2,10,11,12).
What are the key properties of 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione?
4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione has a molecular weight of 185.30 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-5-methyl-1,3-dihydroimidazole-2-thione is sourced from PubChem (CID 12769840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).