3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C7H14N8O3S2 — CID 12853024

IUPAC3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)no1
InChIInChI=1S/C7H14N8O3S2/c8-4(15-20(11,16)17)1-2-19-3-5-12-7(18-14-5)13-6(9)10/h1-3H2,(H2,8,15)(H2,11,16,17)(H4,9,10,12,13,14)
InChIKeyDLKKDDLLJBCZIB-UHFFFAOYSA-N
MW322.38 g/mol
LogP-1.84
Rot. Bonds7

About 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 12853024) has the molecular formula C7H14N8O3S2 and a molecular weight of 322.38 g/mol. Its IUPAC name is 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID12853024
Molecular FormulaC7H14N8O3S2
Molecular Weight322.38 g/mol
Exact Mass322.06
IUPAC Name3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)no1
InChIInChI=1S/C7H14N8O3S2/c8-4(15-20(11,16)17)1-2-19-3-5-12-7(18-14-5)13-6(9)10/h1-3H2,(H2,8,15)(H2,11,16,17)(H4,9,10,12,13,14)
InChIKeyDLKKDDLLJBCZIB-UHFFFAOYSA-N
XLogP-1.84
TPSA201.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-1.84
H-Bond Donors ≤ 54
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

3-[[3-(diaminomethylideneamino)phenyl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 121321617
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 56652724
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]guanidine
CID 4872791
bismuth;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide;2-hydroxypropane-1,2,3-tricarboxylate
CID 19108549
2-[3-(3-aminopropyl)-1,2,4-oxadiazol-5-yl]guanidine
CID 150396229
2-acetyloxybenzoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 11988382
(Z)-but-2-enedioic acid;3-[[2-(2,2-dimethylhydrazinyl)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 54587066
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]propanoic acid
CID 43352518
3-[[5-(methylcarbamoyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 25219315
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
CID 173128210
3-[[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]propanoic acid
CID 25219316
ethyl 3-(propylsulfanylmethyl)-1,2,4-oxadiazole-5-carboxylate
CID 65129690

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 12853024) is 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is NC(N)=Nc1nc(CSCC/C(N)=N/S(N)(=O)=O)no1.
What is the InChIKey of 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is DLKKDDLLJBCZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N8O3S2/c8-4(15-20(11,16)17)1-2-19-3-5-12-7(18-14-5)13-6(9)10/h1-3H2,(H2,8,15)(H2,11,16,17)(H4,9,10,12,13,14).
What are the key properties of 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 322.38 g/mol, XLogP of -1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(diaminomethylideneamino)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 12853024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).