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

C8H13N9S2 — CID 20537947

IUPAC1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(N)=N/CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H13N9S2/c9-4-14-7(12)13-1-2-18-3-5-15-8(19-17-5)16-6(10)11/h1-3H2,(H3,12,13,14)(H4,10,11,15,16,17)
InChIKeyKYAGLVMWSUGNOE-UHFFFAOYSA-N
MW299.39 g/mol
LogP-0.94
Rot. Bonds6

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

1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (PubChem CID 20537947) has the molecular formula C8H13N9S2 and a molecular weight of 299.39 g/mol. Its IUPAC name is 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
PubChem CID20537947
Molecular FormulaC8H13N9S2
Molecular Weight299.39 g/mol
Exact Mass299.07
IUPAC Name1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
SMILESN#CN/C(N)=N/CCSCc1nsc(N=C(N)N)n1
InChIInChI=1S/C8H13N9S2/c9-4-14-7(12)13-1-2-18-3-5-15-8(19-17-5)16-6(10)11/h1-3H2,(H3,12,13,14)(H4,10,11,15,16,17)
InChIKeyKYAGLVMWSUGNOE-UHFFFAOYSA-N
XLogP-0.94
TPSA164.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-Aminoethylsulfanylmethyl)-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 21298866
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
1-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-(2,2,2-trifluoroethyl)guanidine
CID 173406446
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-Cyano-3-methylguanidino)-ethylsulphinylmethyl]-5-guanidino-1,2,4-thiadiazole
CID 20537943
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
2-(2-Aminoethyl)-1-cyano-3-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 20537952
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
1-(2-Aminoethyl)-2-cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine
CID 56976261

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The IUPAC name of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine (CID 20537947) is 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is N#CN/C(N)=N/CCSCc1nsc(N=C(N)N)n1.
What is the InChIKey of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
The InChIKey is KYAGLVMWSUGNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N9S2/c9-4-14-7(12)13-1-2-18-3-5-15-8(19-17-5)16-6(10)11/h1-3H2,(H3,12,13,14)(H4,10,11,15,16,17).
What are the key properties of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine?
1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine has a molecular weight of 299.39 g/mol, XLogP of -0.94, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 20537947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).