2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C10H20N8O4S3 — CID 67363164

IUPAC2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCC(=O)O
InChIInChI=1S/C8H15N7O2S3.C2H5NO2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;3-1-2(4)5/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1,3H2,(H,4,5)
InChIKeyRWZOBFMYFZMSIZ-UHFFFAOYSA-N
MW412.52 g/mol
LogP-1.74
Rot. Bonds8

About 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 67363164) has the molecular formula C10H20N8O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID67363164
Molecular FormulaC10H20N8O4S3
Molecular Weight412.52 g/mol
Exact Mass412.08
IUPAC Name2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCC(=O)O
InChIInChI=1S/C8H15N7O2S3.C2H5NO2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;3-1-2(4)5/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1,3H2,(H,4,5)
InChIKeyRWZOBFMYFZMSIZ-UHFFFAOYSA-N
XLogP-1.74
TPSA239.15 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 5-1.74
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 67363164) is 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCC(=O)O.
What is the InChIKey of 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is RWZOBFMYFZMSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C2H5NO2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;3-1-2(4)5/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);1,3H2,(H,4,5).
What are the key properties of 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 412.52 g/mol, XLogP of -1.74, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoacetic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 67363164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).