2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol

C12H19N5S2 — CID 86108511

IUPAC2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol
SMILESSCCSCCCNC(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C12H19N5S2/c18-7-9-19-8-1-2-13-10(11-14-3-4-15-11)12-16-5-6-17-12/h3-6,10,13,18H,1-2,7-9H2,(H,14,15)(H,16,17)
InChIKeyGUAZDFRPBYZSDU-UHFFFAOYSA-N
MW297.45 g/mol
LogP1.86
Rot. Bonds9

About 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol

2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol (PubChem CID 86108511) has the molecular formula C12H19N5S2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol.

Molecular Properties

Compound Name2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol
PubChem CID86108511
Molecular FormulaC12H19N5S2
Molecular Weight297.45 g/mol
Exact Mass297.11
IUPAC Name2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol
SMILESSCCSCCCNC(c1ncc[nH]1)c1ncc[nH]1
InChIInChI=1S/C12H19N5S2/c18-7-9-19-8-1-2-13-10(11-14-3-4-15-11)12-16-5-6-17-12/h3-6,10,13,18H,1-2,7-9H2,(H,14,15)(H,16,17)
InChIKeyGUAZDFRPBYZSDU-UHFFFAOYSA-N
XLogP1.86
TPSA69.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol?
The IUPAC name of 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol (CID 86108511) is 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol.
What is the SMILES notation for 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol?
The canonical SMILES for 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol is SCCSCCCNC(c1ncc[nH]1)c1ncc[nH]1.
What is the InChIKey of 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol?
The InChIKey is GUAZDFRPBYZSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5S2/c18-7-9-19-8-1-2-13-10(11-14-3-4-15-11)12-16-5-6-17-12/h3-6,10,13,18H,1-2,7-9H2,(H,14,15)(H,16,17).
What are the key properties of 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol?
2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol has a molecular weight of 297.45 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[bis(1H-imidazol-2-yl)methylamino]propylsulfanyl]ethanethiol is sourced from PubChem (CID 86108511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).