N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine

C8H17N3S — CID 3614172

IUPACN-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSC1=NCCN1
InChIInChI=1S/C8H17N3S/c1-7(2)9-5-6-12-8-10-3-4-11-8/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyHZSFXWXCYYPBNG-UHFFFAOYSA-N
MW187.31 g/mol
LogP0.68
Rot. Bonds4

About N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine

N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine (PubChem CID 3614172) has the molecular formula C8H17N3S and a molecular weight of 187.31 g/mol. Its IUPAC name is N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine
PubChem CID3614172
Molecular FormulaC8H17N3S
Molecular Weight187.31 g/mol
Exact Mass187.11
IUPAC NameN-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine
SMILESCC(C)NCCSC1=NCCN1
InChIInChI=1S/C8H17N3S/c1-7(2)9-5-6-12-8-10-3-4-11-8/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyHZSFXWXCYYPBNG-UHFFFAOYSA-N
XLogP0.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 50.68
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 N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine?
The IUPAC name of N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine (CID 3614172) is N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine is CC(C)NCCSC1=NCCN1.
What is the InChIKey of N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine?
The InChIKey is HZSFXWXCYYPBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3S/c1-7(2)9-5-6-12-8-10-3-4-11-8/h7,9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine?
N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine has a molecular weight of 187.31 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)ethyl]propan-2-amine is sourced from PubChem (CID 3614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).