methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate

C9H17N7O2S4 — CID 154313392

IUPACmethylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)SS(C)(=O)=O
InChIInChI=1S/C9H17N7O2S4/c1-12-8(21-22(2,17)18)13-3-4-19-5-6-14-9(20-16-6)15-7(10)11/h3-5H2,1-2H3,(H,12,13)(H4,10,11,14,15,16)
InChIKeyZUJALMKFZDSOID-UHFFFAOYSA-N
MW383.55 g/mol
LogP-0.06
Rot. Bonds7

About methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate

methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate (PubChem CID 154313392) has the molecular formula C9H17N7O2S4 and a molecular weight of 383.55 g/mol. Its IUPAC name is methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate.

Molecular Properties

Compound Namemethylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate
PubChem CID154313392
Molecular FormulaC9H17N7O2S4
Molecular Weight383.55 g/mol
Exact Mass383.03
IUPAC Namemethylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)SS(C)(=O)=O
InChIInChI=1S/C9H17N7O2S4/c1-12-8(21-22(2,17)18)13-3-4-19-5-6-14-9(20-16-6)15-7(10)11/h3-5H2,1-2H3,(H,12,13)(H4,10,11,14,15,16)
InChIKeyZUJALMKFZDSOID-UHFFFAOYSA-N
XLogP-0.06
TPSA148.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylsulfonylethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105779862
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 13564086
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-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
CID 20537945
1-Cyano-2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-3-ethylguanidine
CID 20537946
3-[2-(3-Methylthioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 54428626
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
CID 56995267
3-methyl-N-(2-methylsulfonylethyl)-1,2,4-thiadiazol-5-amine
CID 65267745
3-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]propane-1-sulfonamide
CID 65268163
2-[(3-Methyl-1,2,4-thiadiazol-5-yl)amino]ethanesulfonamide
CID 65268209
N-(2-methylpropyl)-3-(methylsulfonylmethyl)-1,2,4-thiadiazol-5-amine
CID 65268232

Frequently Asked Questions

What is the IUPAC name of methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate?
The IUPAC name of methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate (CID 154313392) is methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate.
What is the SMILES notation for methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate?
The canonical SMILES for methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate is C/N=C(/NCCSCc1nsc(N=C(N)N)n1)SS(C)(=O)=O.
What is the InChIKey of methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate?
The InChIKey is ZUJALMKFZDSOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N7O2S4/c1-12-8(21-22(2,17)18)13-3-4-19-5-6-14-9(20-16-6)15-7(10)11/h3-5H2,1-2H3,(H,12,13)(H4,10,11,14,15,16).
What are the key properties of methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate?
methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate has a molecular weight of 383.55 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyl N-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-N'-methylcarbamimidothioate is sourced from PubChem (CID 154313392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).