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

C11H20N10S — CID 57258243

IUPAC2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESCN(CCN/C(N)=N/CCSCc1ncn[nH]1)/C(N)=N/C#N
InChIInChI=1S/C11H20N10S/c1-21(11(14)17-7-12)4-2-15-10(13)16-3-5-22-6-9-18-8-19-20-9/h8H,2-6H2,1H3,(H2,14,17)(H3,13,15,16)(H,18,19,20)
InChIKeyAOZGBCYTJPOSGM-UHFFFAOYSA-N
MW324.42 g/mol
LogP-1.33
Rot. Bonds8

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

2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (PubChem CID 57258243) has the molecular formula C11H20N10S and a molecular weight of 324.42 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
PubChem CID57258243
Molecular FormulaC11H20N10S
Molecular Weight324.42 g/mol
Exact Mass324.16
IUPAC Name2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
SMILESCN(CCN/C(N)=N/CCSCc1ncn[nH]1)/C(N)=N/C#N
InChIInChI=1S/C11H20N10S/c1-21(11(14)17-7-12)4-2-15-10(13)16-3-5-22-6-9-18-8-19-20-9/h8H,2-6H2,1H3,(H2,14,17)(H3,13,15,16)(H,18,19,20)
InChIKeyAOZGBCYTJPOSGM-UHFFFAOYSA-N
XLogP-1.33
TPSA157.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 5-1.33
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[1,2,4]Triazolyl thiazolidine
CID 139216615
2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine
CID 12788955
1-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]thiourea
CID 12788970
3-(2-Aminoethylsulfanylmethyl)-1,2,4-triazol-1-amine
CID 20402195
methyl N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate
CID 20509954
2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethanamine;dihydrobromide
CID 20557978
methyl N'-methyl-N-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidothioate;dihydrochloride
CID 21313920
1-cyano-2,3-bis[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
CID 53736402
1-cyano-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
CID 54524930
1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
CID 54538843
1-hydroxy-2-methyl-3-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]guanidine
CID 54560230
1-cyano-2-methyl-3-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine
CID 54563207

Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine (CID 57258243) is 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is CN(CCN/C(N)=N/CCSCc1ncn[nH]1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
The InChIKey is AOZGBCYTJPOSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N10S/c1-21(11(14)17-7-12)4-2-15-10(13)16-3-5-22-6-9-18-8-19-20-9/h8H,2-6H2,1H3,(H2,14,17)(H3,13,15,16)(H,18,19,20).
What are the key properties of 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine?
2-cyano-1-methyl-1-[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 -1.33, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-[2-[[N'-[2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)ethyl]carbamimidoyl]amino]ethyl]guanidine is sourced from PubChem (CID 57258243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).