1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine

C14H19F3N8S — CID 21298695

IUPAC1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N8S/c1-20-13(23-9-18)21-5-6-26-7-10-3-2-4-11(24-10)25-12(19)22-8-14(15,16)17/h2-4H,5-8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)
InChIKeyCYONCEDZRSXBFJ-UHFFFAOYSA-N
MW388.42 g/mol
LogP1.25
Rot. Bonds7

About 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine

1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine (PubChem CID 21298695) has the molecular formula C14H19F3N8S and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine
PubChem CID21298695
Molecular FormulaC14H19F3N8S
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C14H19F3N8S/c1-20-13(23-9-18)21-5-6-26-7-10-3-2-4-11(24-10)25-12(19)22-8-14(15,16)17/h2-4H,5-8H2,1H3,(H2,20,21,23)(H3,19,22,24,25)
InChIKeyCYONCEDZRSXBFJ-UHFFFAOYSA-N
XLogP1.25
TPSA123.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.25
H-Bond Donors ≤ 54
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'}

Analyze 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine (CID 21298695) is 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine is C/N=C(\NC#N)NCCSCc1cccc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine?
The InChIKey is CYONCEDZRSXBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N8S/c1-20-13(23-9-18)21-5-6-26-7-10-3-2-4-11(24-10)25-12(19)22-8-14(15,16)17/h2-4H,5-8H2,1H3,(H2,20,21,23)(H3,19,22,24,25).
What are the key properties of 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine has a molecular weight of 388.42 g/mol, XLogP of 1.25, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-2-pyridinyl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 21298695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).