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

C9H18N8O2S3 — CID 20537945

IUPAC1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)NS(C)(=O)=O
InChIInChI=1S/C9H18N8O2S3/c1-12-8(17-22(2,18)19)13-3-4-20-5-6-14-9(21-16-6)15-7(10)11/h3-5H2,1-2H3,(H2,12,13,17)(H4,10,11,14,15,16)
InChIKeyWIDYUOLMGUXGCI-UHFFFAOYSA-N
MW366.50 g/mol
LogP-1.20
Rot. Bonds7

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

1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine (PubChem CID 20537945) has the molecular formula C9H18N8O2S3 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
PubChem CID20537945
Molecular FormulaC9H18N8O2S3
Molecular Weight366.50 g/mol
Exact Mass366.07
IUPAC Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine
SMILESC/N=C(/NCCSCc1nsc(N=C(N)N)n1)NS(C)(=O)=O
InChIInChI=1S/C9H18N8O2S3/c1-12-8(17-22(2,18)19)13-3-4-20-5-6-14-9(21-16-6)15-7(10)11/h3-5H2,1-2H3,(H2,12,13,17)(H4,10,11,14,15,16)
InChIKeyWIDYUOLMGUXGCI-UHFFFAOYSA-N
XLogP-1.20
TPSA160.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1-oxide
CID 20186908
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-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-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
CID 56995267
2-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
CID 70457998

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?
The IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine (CID 20537945) is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine.
What is the SMILES notation for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?
The canonical SMILES for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine is C/N=C(/NCCSCc1nsc(N=C(N)N)n1)NS(C)(=O)=O.
What is the InChIKey of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?
The InChIKey is WIDYUOLMGUXGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N8O2S3/c1-12-8(17-22(2,18)19)13-3-4-20-5-6-14-9(21-16-6)15-7(10)11/h3-5H2,1-2H3,(H2,12,13,17)(H4,10,11,14,15,16).
What are the key properties of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine?
1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine has a molecular weight of 366.50 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-methylsulfonylguanidine is sourced from PubChem (CID 20537945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).