1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine

C12H17N5OS — CID 6454461

IUPAC1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1ncccc1OC
InChIInChI=1S/C12H17N5OS/c1-14-12(17-9-13)16-6-7-19-8-10-11(18-2)4-3-5-15-10/h3-5H,6-8H2,1-2H3,(H2,14,16,17)
InChIKeyNKONYQMSBKSFMF-UHFFFAOYSA-N
MW279.37 g/mol
LogP0.97
Rot. Bonds6

About 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine

1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 6454461) has the molecular formula C12H17N5OS and a molecular weight of 279.37 g/mol. Its IUPAC name is 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID6454461
Molecular FormulaC12H17N5OS
Molecular Weight279.37 g/mol
Exact Mass279.12
IUPAC Name1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCSCc1ncccc1OC
InChIInChI=1S/C12H17N5OS/c1-14-12(17-9-13)16-6-7-19-8-10-11(18-2)4-3-5-15-10/h3-5H,6-8H2,1-2H3,(H2,14,16,17)
InChIKeyNKONYQMSBKSFMF-UHFFFAOYSA-N
XLogP0.97
TPSA82.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine (CID 6454461) is 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine is C/N=C(\NC#N)NCCSCc1ncccc1OC.
What is the InChIKey of 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is NKONYQMSBKSFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS/c1-14-12(17-9-13)16-6-7-19-8-10-11(18-2)4-3-5-15-10/h3-5H,6-8H2,1-2H3,(H2,14,16,17).
What are the key properties of 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine?
1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 279.37 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-[(3-methoxy-2-pyridinyl)methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 6454461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).