2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine

C8H13N9OS3 — CID 173394000

IUPAC2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C8H13N9OS3/c9-5-6(17-21(18)16-5)12-1-2-19-3-4-13-8(20-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15)
InChIKeyMGDMZLIJVWDDPZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP-0.69
Rot. Bonds6

About 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine

2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine (PubChem CID 173394000) has the molecular formula C8H13N9OS3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.

Molecular Properties

Compound Name2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
PubChem CID173394000
Molecular FormulaC8H13N9OS3
Molecular Weight347.46 g/mol
Exact Mass347.04
IUPAC Name2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine
SMILESNC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1
InChIInChI=1S/C8H13N9OS3/c9-5-6(17-21(18)16-5)12-1-2-19-3-4-13-8(20-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15)
InChIKeyMGDMZLIJVWDDPZ-UHFFFAOYSA-N
XLogP-0.69
TPSA180.30 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The IUPAC name of 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) is 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine.
What is the SMILES notation for 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The canonical SMILES for 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is NC(N)=Nc1nc(CSCC/N=c2\[nH][s+]([O-])nc2N)ns1.
What is the InChIKey of 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
The InChIKey is MGDMZLIJVWDDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N9OS3/c9-5-6(17-21(18)16-5)12-1-2-19-3-4-13-8(20-15-4)14-7(10)11/h1-3H2,(H2,9,16)(H,12,17)(H4,10,11,13,14,15).
What are the key properties of 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine?
2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine has a molecular weight of 347.46 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(4-amino-1-oxido-1,2,5-thiadiazol-1-ium-3-ylidene)amino]ethylsulfanylmethyl]-1,2,4-thiadiazol-5-yl]guanidine is sourced from PubChem (CID 173394000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).