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

C7H15N9O2S3 — CID 70457998

IUPAC2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
SMILESNC(N)=Nc1nc(CSCC/N=C(\N)NS(N)(=O)=O)ns1
InChIInChI=1S/C7H15N9O2S3/c8-5(9)14-7-13-4(15-20-7)3-19-2-1-12-6(10)16-21(11,17)18/h1-3H2,(H3,10,12,16)(H2,11,17,18)(H4,8,9,13,14,15)
InChIKeyZCYIUHMXOBXJCI-UHFFFAOYSA-N
MW353.46 g/mol
LogP-2.22
Rot. Bonds7

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

2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine (PubChem CID 70457998) has the molecular formula C7H15N9O2S3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine.

Molecular Properties

Compound Name2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
PubChem CID70457998
Molecular FormulaC7H15N9O2S3
Molecular Weight353.46 g/mol
Exact Mass353.05
IUPAC Name2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine
SMILESNC(N)=Nc1nc(CSCC/N=C(\N)NS(N)(=O)=O)ns1
InChIInChI=1S/C7H15N9O2S3/c8-5(9)14-7-13-4(15-20-7)3-19-2-1-12-6(10)16-21(11,17)18/h1-3H2,(H3,10,12,16)(H2,11,17,18)(H4,8,9,13,14,15)
InChIKeyZCYIUHMXOBXJCI-UHFFFAOYSA-N
XLogP-2.22
TPSA200.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
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

1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-2-methyl-3-sulfamoylguanidine
CID 13564086
2-[(5-Guanidino-1,2,4-thiadiazol-3-yl)methylthio]ethylamine
CID 20402116
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]guanidine
CID 20537947
1-[2-[[5-(Diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methyl-2-methylsulfonylguanidine
CID 56995267
2-Cyano-1-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-methylguanidine
CID 56999556
3-[2-(3-Cyano-2-methylisothioureido)ethylthiomethyl]-5-guanidino-1,2,4-thiadiazole
CID 131711999
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
2-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
CID 173394000
1-[3-[2-[(4-Amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]-2-methylguanidine
CID 173416180

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine?
The IUPAC name of 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine (CID 70457998) is 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine.
What is the SMILES notation for 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine?
The canonical SMILES for 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine is NC(N)=Nc1nc(CSCC/N=C(\N)NS(N)(=O)=O)ns1.
What is the InChIKey of 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine?
The InChIKey is ZCYIUHMXOBXJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N9O2S3/c8-5(9)14-7-13-4(15-20-7)3-19-2-1-12-6(10)16-21(11,17)18/h1-3H2,(H3,10,12,16)(H2,11,17,18)(H4,8,9,13,14,15).
What are the key properties of 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine?
2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine has a molecular weight of 353.46 g/mol, XLogP of -2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(diaminomethylideneamino)-1,2,4-thiadiazol-3-yl]methylsulfanyl]ethyl]-1-sulfamoylguanidine is sourced from PubChem (CID 70457998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).