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

C10H17N9S2 — CID 20537946

IUPAC1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H17N9S2/c1-2-14-9(16-6-11)15-3-4-20-5-7-17-10(21-19-7)18-8(12)13/h2-5H2,1H3,(H2,14,15,16)(H4,12,13,17,18,19)
InChIKeyOYZSPZZTOGRZDY-UHFFFAOYSA-N
MW327.44 g/mol
LogP-0.29
Rot. Bonds7

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

1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine (PubChem CID 20537946) has the molecular formula C10H17N9S2 and a molecular weight of 327.44 g/mol. Its IUPAC name is 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
PubChem CID20537946
Molecular FormulaC10H17N9S2
Molecular Weight327.44 g/mol
Exact Mass327.10
IUPAC Name1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
SMILESCCN/C(=N/CCSCc1nsc(N=C(N)N)n1)NC#N
InChIInChI=1S/C10H17N9S2/c1-2-14-9(16-6-11)15-3-4-20-5-7-17-10(21-19-7)18-8(12)13/h2-5H2,1H3,(H2,14,15,16)(H4,12,13,17,18,19)
InChIKeyOYZSPZZTOGRZDY-UHFFFAOYSA-N
XLogP-0.29
TPSA150.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.44
LogP ≤ 5-0.29
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

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
5-[2-(2,2,2-Trifluoroethyl)guanidino]-3-[2-(3-cyano-2-methylisothioureido)ethylthiomethyl]-1,2,4-thiadiazole
CID 131712891
3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 103894459
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

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine?
The IUPAC name of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine (CID 20537946) is 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine?
The canonical SMILES for 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine is CCN/C(=N/CCSCc1nsc(N=C(N)N)n1)NC#N.
What is the InChIKey of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine?
The InChIKey is OYZSPZZTOGRZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N9S2/c1-2-14-9(16-6-11)15-3-4-20-5-7-17-10(21-19-7)18-8(12)13/h2-5H2,1H3,(H2,14,15,16)(H4,12,13,17,18,19).
What are the key properties of 1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine?
1-cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine has a molecular weight of 327.44 g/mol, XLogP of -0.29, 7 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]-3-ethylguanidine is sourced from PubChem (CID 20537946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).