2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine

C10H18N10S2 — CID 20537952

IUPAC2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(=N\CCN)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C10H18N10S2/c11-1-2-15-9(17-6-12)16-3-4-21-5-7-18-10(22-20-7)19-8(13)14/h1-5,11H2,(H2,15,16,17)(H4,13,14,18,19,20)
InChIKeyJYMTYOJMMWEJEN-UHFFFAOYSA-N
MW342.46 g/mol
LogP-1.35
Rot. Bonds8

About 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine

2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 20537952) has the molecular formula C10H18N10S2 and a molecular weight of 342.46 g/mol. Its IUPAC name is 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
PubChem CID20537952
Molecular FormulaC10H18N10S2
Molecular Weight342.46 g/mol
Exact Mass342.12
IUPAC Name2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(=N\CCN)NCCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C10H18N10S2/c11-1-2-15-9(17-6-12)16-3-4-21-5-7-18-10(22-20-7)19-8(13)14/h1-5,11H2,(H2,15,16,17)(H4,13,14,18,19,20)
InChIKeyJYMTYOJMMWEJEN-UHFFFAOYSA-N
XLogP-1.35
TPSA176.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 5-1.35
H-Bond Donors ≤ 55
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'}

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Related Compounds

1-[3-[2-[(4-Amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 20217065
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(2-cyano-3-methylguanidino)-ethylthiomethyl]-1,2,4-thiadiazole
CID 21298796
1-[3-(2-Aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298866
2-cyano-1-methyl-1-[2-[[5-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 57108936
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 13564086
3-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 20186908
2-[(5-Guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamine
CID 20402116
1-Cyano-3-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]-2-methylguanidine
CID 20537936
3-[2-(2-Cyano-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537938
3-[2-(2-Carbamoyl-3-methylguanidino)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537941
3-[2-(2-Cyano-3-methylguanidino)-ethylsulphinylmethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537943
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 20537945

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (CID 20537952) is 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is N#CN/C(=N\CCN)NCCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is JYMTYOJMMWEJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N10S2/c11-1-2-15-9(17-6-12)16-3-4-21-5-7-18-10(22-20-7)19-8(13)14/h1-5,11H2,(H2,15,16,17)(H4,13,14,18,19,20).
What are the key properties of 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 342.46 g/mol, XLogP of -1.35, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 20537952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).