N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine

C13H23N3S — CID 114126843

IUPACN-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cncn1C1CC1
InChIInChI=1S/C13H23N3S/c1-17-8-4-2-3-7-14-9-13-10-15-11-16(13)12-5-6-12/h10-12,14H,2-9H2,1H3
InChIKeyNSTRHEITJMQVGQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.84
Rot. Bonds9

About N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine

N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine (PubChem CID 114126843) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine.

Molecular Properties

Compound NameN-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
PubChem CID114126843
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC NameN-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine
SMILESCSCCCCCNCc1cncn1C1CC1
InChIInChI=1S/C13H23N3S/c1-17-8-4-2-3-7-14-9-13-10-15-11-16(13)12-5-6-12/h10-12,14H,2-9H2,1H3
InChIKeyNSTRHEITJMQVGQ-UHFFFAOYSA-N
XLogP2.84
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-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 N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The IUPAC name of N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine (CID 114126843) is N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine.
What is the SMILES notation for N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The canonical SMILES for N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine is CSCCCCCNCc1cncn1C1CC1.
What is the InChIKey of N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
The InChIKey is NSTRHEITJMQVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-17-8-4-2-3-7-14-9-13-10-15-11-16(13)12-5-6-12/h10-12,14H,2-9H2,1H3.
What are the key properties of N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine?
N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyclopropylimidazol-4-yl)methyl]-5-methylsulfanylpentan-1-amine is sourced from PubChem (CID 114126843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).