2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine

C9H18N4S2 — CID 12923400

IUPAC2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1nc[nH]c1CSCCN
InChIInChI=1S/C9H18N4S2/c10-1-3-14-5-8-9(13-7-12-8)6-15-4-2-11/h7H,1-6,10-11H2,(H,12,13)
InChIKeySLLMJKRBRSSUDW-UHFFFAOYSA-N
MW246.40 g/mol
LogP0.79
Rot. Bonds8

About 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine

2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine (PubChem CID 12923400) has the molecular formula C9H18N4S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
PubChem CID12923400
Molecular FormulaC9H18N4S2
Molecular Weight246.40 g/mol
Exact Mass246.10
IUPAC Name2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine
SMILESNCCSCc1nc[nH]c1CSCCN
InChIInChI=1S/C9H18N4S2/c10-1-3-14-5-8-9(13-7-12-8)6-15-4-2-11/h7H,1-6,10-11H2,(H,12,13)
InChIKeySLLMJKRBRSSUDW-UHFFFAOYSA-N
XLogP0.79
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The IUPAC name of 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine (CID 12923400) is 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine.
What is the SMILES notation for 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The canonical SMILES for 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine is NCCSCc1nc[nH]c1CSCCN.
What is the InChIKey of 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
The InChIKey is SLLMJKRBRSSUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S2/c10-1-3-14-5-8-9(13-7-12-8)6-15-4-2-11/h7H,1-6,10-11H2,(H,12,13).
What are the key properties of 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine?
2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine has a molecular weight of 246.40 g/mol, XLogP of 0.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethylsulfanylmethyl)-1H-imidazol-5-yl]methylsulfanyl]ethanamine is sourced from PubChem (CID 12923400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).