3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine

C12H23N3S — CID 114706133

IUPAC3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
SMILESCSCCCn1cncc1C(N)CC(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)7-11(13)12-8-14-9-15(12)5-4-6-16-3/h8-11H,4-7,13H2,1-3H3
InChIKeyMQVXTHHKGDPXFQ-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.68
Rot. Bonds7

About 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine

3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine (PubChem CID 114706133) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
PubChem CID114706133
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine
SMILESCSCCCn1cncc1C(N)CC(C)C
InChIInChI=1S/C12H23N3S/c1-10(2)7-11(13)12-8-14-9-15(12)5-4-6-16-3/h8-11H,4-7,13H2,1-3H3
InChIKeyMQVXTHHKGDPXFQ-UHFFFAOYSA-N
XLogP2.68
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine?
The IUPAC name of 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine (CID 114706133) is 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine.
What is the SMILES notation for 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine?
The canonical SMILES for 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine is CSCCCn1cncc1C(N)CC(C)C.
What is the InChIKey of 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine?
The InChIKey is MQVXTHHKGDPXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-10(2)7-11(13)12-8-14-9-15(12)5-4-6-16-3/h8-11H,4-7,13H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine?
3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(3-methylsulfanylpropyl)imidazol-4-yl]butan-1-amine is sourced from PubChem (CID 114706133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).