2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine

C12H16BrN5S — CID 14022517

IUPAC2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1ncccc1Br)NC#N
InChIInChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)
InChIKeyQSVQYESUCVTVDQ-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.11
Rot. Bonds6

About 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine

2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine (PubChem CID 14022517) has the molecular formula C12H16BrN5S and a molecular weight of 342.27 g/mol. Its IUPAC name is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine
PubChem CID14022517
Molecular FormulaC12H16BrN5S
Molecular Weight342.27 g/mol
Exact Mass341.03
IUPAC Name2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1ncccc1Br)NC#N
InChIInChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18)
InChIKeyQSVQYESUCVTVDQ-UHFFFAOYSA-N
XLogP2.11
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine?
The IUPAC name of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine (CID 14022517) is 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine.
What is the SMILES notation for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine?
The canonical SMILES for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine is CCN/C(=N/CCSCc1ncccc1Br)NC#N.
What is the InChIKey of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine?
The InChIKey is QSVQYESUCVTVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5S/c1-2-15-12(18-9-14)17-6-7-19-8-11-10(13)4-3-5-16-11/h3-5H,2,6-8H2,1H3,(H2,15,17,18).
What are the key properties of 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine?
2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine has a molecular weight of 342.27 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-2-pyridinyl)methylsulfanyl]ethyl]-1-cyano-3-ethylguanidine is sourced from PubChem (CID 14022517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).