3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol

C13H17N3S — CID 57260326

IUPAC3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol
SMILESNCCC(S)c1nc[nH]c1Cc1ccccc1
InChIInChI=1S/C13H17N3S/c14-7-6-12(17)13-11(15-9-16-13)8-10-4-2-1-3-5-10/h1-5,9,12,17H,6-8,14H2,(H,15,16)
InChIKeyITIBEBAVGBCQCG-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.32
Rot. Bonds5

About 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol

3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol (PubChem CID 57260326) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol.

Molecular Properties

Compound Name3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol
PubChem CID57260326
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol
SMILESNCCC(S)c1nc[nH]c1Cc1ccccc1
InChIInChI=1S/C13H17N3S/c14-7-6-12(17)13-11(15-9-16-13)8-10-4-2-1-3-5-10/h1-5,9,12,17H,6-8,14H2,(H,15,16)
InChIKeyITIBEBAVGBCQCG-UHFFFAOYSA-N
XLogP2.32
TPSA54.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol?
The IUPAC name of 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol (CID 57260326) is 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol.
What is the SMILES notation for 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol?
The canonical SMILES for 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol is NCCC(S)c1nc[nH]c1Cc1ccccc1.
What is the InChIKey of 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol?
The InChIKey is ITIBEBAVGBCQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-7-6-12(17)13-11(15-9-16-13)8-10-4-2-1-3-5-10/h1-5,9,12,17H,6-8,14H2,(H,15,16).
What are the key properties of 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol?
3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol has a molecular weight of 247.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-benzyl-1H-imidazol-4-yl)propane-1-thiol is sourced from PubChem (CID 57260326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).