3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine

C13H17N3S — CID 66218052

IUPAC3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3S/c14-6-1-9-17-10-12-2-4-13(5-3-12)16-8-7-15-11-16/h2-5,7-8,11H,1,6,9-10,14H2
InChIKeyNVXNDXYHYMAYCX-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.45
Rot. Bonds6

About 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine

3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine (PubChem CID 66218052) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine
PubChem CID66218052
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H17N3S/c14-6-1-9-17-10-12-2-4-13(5-3-12)16-8-7-15-11-16/h2-5,7-8,11H,1,6,9-10,14H2
InChIKeyNVXNDXYHYMAYCX-UHFFFAOYSA-N
XLogP2.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine (CID 66218052) is 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine is NCCCSCc1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine?
The InChIKey is NVXNDXYHYMAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-6-1-9-17-10-12-2-4-13(5-3-12)16-8-7-15-11-16/h2-5,7-8,11H,1,6,9-10,14H2.
What are the key properties of 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine?
3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine has a molecular weight of 247.37 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-imidazol-1-ylphenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 66218052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).