2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

C14H29N9O4S3 — CID 77273266

IUPAC2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCCCCC(N)C(=O)O
InChIInChI=1S/C8H15N7O2S3.C6H14N2O2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-4-2-1-3-5(8)6(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);5H,1-4,7-8H2,(H,9,10)
InChIKeyRIHZKVMOJDDFIA-UHFFFAOYSA-N
MW483.65 g/mol
LogP-1.24
Rot. Bonds12

About 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide

2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (PubChem CID 77273266) has the molecular formula C14H29N9O4S3 and a molecular weight of 483.65 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
PubChem CID77273266
Molecular FormulaC14H29N9O4S3
Molecular Weight483.65 g/mol
Exact Mass483.15
IUPAC Name2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCCCCC(N)C(=O)O
InChIInChI=1S/C8H15N7O2S3.C6H14N2O2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-4-2-1-3-5(8)6(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);5H,1-4,7-8H2,(H,9,10)
InChIKeyRIHZKVMOJDDFIA-UHFFFAOYSA-N
XLogP-1.24
TPSA265.17 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.65
LogP ≤ 5-1.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The IUPAC name of 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide (CID 77273266) is 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide.
What is the SMILES notation for 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The canonical SMILES for 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
The InChIKey is RIHZKVMOJDDFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N7O2S3.C6H14N2O2/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11;7-4-2-1-3-5(8)6(9)10/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14);5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide?
2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide has a molecular weight of 483.65 g/mol, XLogP of -1.24, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-sulfamoylpropanimidamide is sourced from PubChem (CID 77273266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).