1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine

C14H23N11S2 — CID 54538843

IUPAC1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)CCSCc1n[nH]c(CSCCN(C#N)/C(N)=N/C)n1
InChIInChI=1S/C14H23N11S2/c1-19-13(17)24(9-15)3-5-26-7-11-21-12(23-22-11)8-27-6-4-25(10-16)14(18)20-2/h3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,21,22,23)
InChIKeyZBRPMHBJTPOQBZ-UHFFFAOYSA-N
MW409.55 g/mol
LogP-0.27
Rot. Bonds10

About 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine

1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine (PubChem CID 54538843) has the molecular formula C14H23N11S2 and a molecular weight of 409.55 g/mol. Its IUPAC name is 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
PubChem CID54538843
Molecular FormulaC14H23N11S2
Molecular Weight409.55 g/mol
Exact Mass409.16
IUPAC Name1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine
SMILESC/N=C(\N)N(C#N)CCSCc1n[nH]c(CSCCN(C#N)/C(N)=N/C)n1
InChIInChI=1S/C14H23N11S2/c1-19-13(17)24(9-15)3-5-26-7-11-21-12(23-22-11)8-27-6-4-25(10-16)14(18)20-2/h3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,21,22,23)
InChIKeyZBRPMHBJTPOQBZ-UHFFFAOYSA-N
XLogP-0.27
TPSA172.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine 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-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The IUPAC name of 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine (CID 54538843) is 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine is C/N=C(\N)N(C#N)CCSCc1n[nH]c(CSCCN(C#N)/C(N)=N/C)n1.
What is the InChIKey of 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
The InChIKey is ZBRPMHBJTPOQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N11S2/c1-19-13(17)24(9-15)3-5-26-7-11-21-12(23-22-11)8-27-6-4-25(10-16)14(18)20-2/h3-8H2,1-2H3,(H2,17,19)(H2,18,20)(H,21,22,23).
What are the key properties of 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine?
1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine has a molecular weight of 409.55 g/mol, XLogP of -0.27, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-[2-[[3-[2-[cyano-(N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1H-1,2,4-triazol-5-yl]methylsulfanyl]ethyl]-2-methylguanidine is sourced from PubChem (CID 54538843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).