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

C9H18N8O2S3 — CID 56995267

IUPAC1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
SMILESCN(CCSCc1nsc(N=C(N)N)n1)C(N)=NS(C)(=O)=O
InChIInChI=1S/C9H18N8O2S3/c1-17(8(12)16-22(2,18)19)3-4-20-5-6-13-9(21-15-6)14-7(10)11/h3-5H2,1-2H3,(H2,12,16)(H4,10,11,13,14,15)
InChIKeyHIKQMOPDIFAURK-UHFFFAOYSA-N
MW366.50 g/mol
LogP-1.12
Rot. Bonds7

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

1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine (PubChem CID 56995267) 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]-1-methyl-2-methylsulfonylguanidine.

Molecular Properties

Compound Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
PubChem CID56995267
Molecular FormulaC9H18N8O2S3
Molecular Weight366.50 g/mol
Exact Mass366.07
IUPAC Name1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
SMILESCN(CCSCc1nsc(N=C(N)N)n1)C(N)=NS(C)(=O)=O
InChIInChI=1S/C9H18N8O2S3/c1-17(8(12)16-22(2,18)19)3-4-20-5-6-13-9(21-15-6)14-7(10)11/h3-5H2,1-2H3,(H2,12,16)(H4,10,11,13,14,15)
InChIKeyHIKQMOPDIFAURK-UHFFFAOYSA-N
XLogP-1.12
TPSA165.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 13564086
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
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-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
CID 70457998
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
1-Cyano-1-[3-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]propyl]-2-methylguanidine
CID 88753161
3-{2-[(5-Guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-4-methylamino-1,2,5-thiadiazole 1,1-dioxide
CID 135702420
3-Amino-4-{2-[(5-guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamino}-1,2,5-thiadiazole 1,1-dioxide
CID 135849662
1-[3-[2-[(4-Amino-1,1-dioxo-1,2,5-thiadiazol-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
CID 136434953

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine?
The IUPAC name of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine (CID 56995267) is 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine.
What is the SMILES notation for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine?
The canonical SMILES for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine is CN(CCSCc1nsc(N=C(N)N)n1)C(N)=NS(C)(=O)=O.
What is the InChIKey of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine?
The InChIKey is HIKQMOPDIFAURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N8O2S3/c1-17(8(12)16-22(2,18)19)3-4-20-5-6-13-9(21-15-6)14-7(10)11/h3-5H2,1-2H3,(H2,12,16)(H4,10,11,13,14,15).
What are the key properties of 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine?
1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine has a molecular weight of 366.50 g/mol, XLogP of -1.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine is sourced from PubChem (CID 56995267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).