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

C10H18N10S2 — CID 56976261

IUPAC1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#C/N=C(\N)N(CCN)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C10H18N10S2/c11-1-2-20(9(15)16-6-12)3-4-21-5-7-17-10(22-19-7)18-8(13)14/h1-5,11H2,(H2,15,16)(H4,13,14,17,18,19)
InChIKeyWJEXSOKFEJOKPD-UHFFFAOYSA-N
MW342.46 g/mol
LogP-1.27
Rot. Bonds8

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

1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 56976261) has the molecular formula C10H18N10S2 and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
PubChem CID56976261
Molecular FormulaC10H18N10S2
Molecular Weight342.46 g/mol
Exact Mass342.12
IUPAC Name1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#C/N=C(\N)N(CCN)CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C10H18N10S2/c11-1-2-20(9(15)16-6-12)3-4-21-5-7-17-10(22-19-7)18-8(13)14/h1-5,11H2,(H2,15,16)(H4,13,14,17,18,19)
InChIKeyWJEXSOKFEJOKPD-UHFFFAOYSA-N
XLogP-1.27
TPSA181.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537947
2-(2-Aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537952
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
CID 56999556
[Amino-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl-methylamino]methylidene]urea
CID 57186200
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-ethylguanidine
CID 88751014
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfinyl]ethyl]-1-methylguanidine
CID 88752799

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (CID 56976261) is 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is N#C/N=C(\N)N(CCN)CCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is WJEXSOKFEJOKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N10S2/c11-1-2-20(9(15)16-6-12)3-4-21-5-7-17-10(22-19-7)18-8(13)14/h1-5,11H2,(H2,15,16)(H4,13,14,17,18,19).
What are the key properties of 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 342.46 g/mol, XLogP of -1.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 56976261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).