1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine

C12H13ClF3N5S — CID 54126236

IUPAC1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CN/C(=N\CC(F)(F)F)NCCSCc1ncccc1Cl
InChIInChI=1S/C12H13ClF3N5S/c13-9-2-1-3-18-10(9)6-22-5-4-19-11(21-8-17)20-7-12(14,15)16/h1-3H,4-7H2,(H2,19,20,21)
InChIKeyNRDOYWGXRTZLNH-UHFFFAOYSA-N
MW351.79 g/mol
LogP2.55
Rot. Bonds6

About 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine

1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine (PubChem CID 54126236) has the molecular formula C12H13ClF3N5S and a molecular weight of 351.79 g/mol. Its IUPAC name is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine.

Molecular Properties

Compound Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine
PubChem CID54126236
Molecular FormulaC12H13ClF3N5S
Molecular Weight351.79 g/mol
Exact Mass351.05
IUPAC Name1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine
SMILESN#CN/C(=N\CC(F)(F)F)NCCSCc1ncccc1Cl
InChIInChI=1S/C12H13ClF3N5S/c13-9-2-1-3-18-10(9)6-22-5-4-19-11(21-8-17)20-7-12(14,15)16/h1-3H,4-7H2,(H2,19,20,21)
InChIKeyNRDOYWGXRTZLNH-UHFFFAOYSA-N
XLogP2.55
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 52.55
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 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine?
The IUPAC name of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine (CID 54126236) is 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine.
What is the SMILES notation for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine?
The canonical SMILES for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine is N#CN/C(=N\CC(F)(F)F)NCCSCc1ncccc1Cl.
What is the InChIKey of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine?
The InChIKey is NRDOYWGXRTZLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N5S/c13-9-2-1-3-18-10(9)6-22-5-4-19-11(21-8-17)20-7-12(14,15)16/h1-3H,4-7H2,(H2,19,20,21).
What are the key properties of 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine?
1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine has a molecular weight of 351.79 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-chloro-2-pyridinyl)methylsulfanyl]ethyl]-3-cyano-2-(2,2,2-trifluoroethyl)guanidine is sourced from PubChem (CID 54126236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).