3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine

C6H13N3S — CID 20917

IUPAC3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine
SMILESNCCCSC1=NCCN1
InChIInChI=1S/C6H13N3S/c7-2-1-5-10-6-8-3-4-9-6/h1-5,7H2,(H,8,9)
InChIKeyAYBMEHAMAKJASD-UHFFFAOYSA-N
MW159.26 g/mol
LogP0.03
Rot. Bonds3

About 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine

3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine (PubChem CID 20917) has the molecular formula C6H13N3S and a molecular weight of 159.26 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine
PubChem CID20917
Molecular FormulaC6H13N3S
Molecular Weight159.26 g/mol
Exact Mass159.08
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine
SMILESNCCCSC1=NCCN1
InChIInChI=1S/C6H13N3S/c7-2-1-5-10-6-8-3-4-9-6/h1-5,7H2,(H,8,9)
InChIKeyAYBMEHAMAKJASD-UHFFFAOYSA-N
XLogP0.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.26
LogP ≤ 50.03
H-Bond Donors ≤ 52
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-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine (CID 20917) is 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine is NCCCSC1=NCCN1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine?
The InChIKey is AYBMEHAMAKJASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N3S/c7-2-1-5-10-6-8-3-4-9-6/h1-5,7H2,(H,8,9).
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine?
3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine has a molecular weight of 159.26 g/mol, XLogP of 0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)propan-1-amine is sourced from PubChem (CID 20917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).