1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine

C11H20N10S — CID 54563207

IUPAC1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncn[nH]1
InChIInChI=1S/C11H20N10S/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-22-6-9-19-8-20-21-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18)(H,19,20,21)
InChIKeyZRZOPDGYIJVFNC-UHFFFAOYSA-N
MW324.42 g/mol
LogP-1.41
Rot. Bonds8

About 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine

1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (PubChem CID 54563207) has the molecular formula C11H20N10S and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
PubChem CID54563207
Molecular FormulaC11H20N10S
Molecular Weight324.42 g/mol
Exact Mass324.16
IUPAC Name1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESC/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncn[nH]1
InChIInChI=1S/C11H20N10S/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-22-6-9-19-8-20-21-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18)(H,19,20,21)
InChIKeyZRZOPDGYIJVFNC-UHFFFAOYSA-N
XLogP-1.41
TPSA152.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-1.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (CID 54563207) is 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is C/N=C(\NC#N)NCCN/C(N)=N/CCSCc1ncn[nH]1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The InChIKey is ZRZOPDGYIJVFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N10S/c1-14-11(18-7-12)17-3-2-15-10(13)16-4-5-22-6-9-19-8-20-21-9/h8H,2-6H2,1H3,(H3,13,15,16)(H2,14,17,18)(H,19,20,21).
What are the key properties of 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine has a molecular weight of 324.42 g/mol, XLogP of -1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is sourced from PubChem (CID 54563207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).