hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate

C7H10N6O6S2 — CID 87566675

IUPAChydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate
SMILES[H]/N=C(\N)S/C(=N/C(=O)CC(=O)/N=C(\OO)S/C(N)=N/[H])OO
InChIInChI=1S/C7H10N6O6S2/c8-4(9)20-6(18-16)12-2(14)1-3(15)13-7(19-17)21-5(10)11/h16-17H,1H2,(H3,8,9)(H3,10,11)/b12-6+,13-7+
InChIKeyCDAFWFSPBGXFGY-PWHKKFIBSA-N
MW338.33 g/mol
LogP-0.63
Rot. Bonds2

About hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate

hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate (PubChem CID 87566675) has the molecular formula C7H10N6O6S2 and a molecular weight of 338.33 g/mol. Its IUPAC name is hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate.

Molecular Properties

Compound Namehydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate
PubChem CID87566675
Molecular FormulaC7H10N6O6S2
Molecular Weight338.33 g/mol
Exact Mass338.01
IUPAC Namehydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate
SMILES[H]/N=C(\N)S/C(=N/C(=O)CC(=O)/N=C(\OO)S/C(N)=N/[H])OO
InChIInChI=1S/C7H10N6O6S2/c8-4(9)20-6(18-16)12-2(14)1-3(15)13-7(19-17)21-5(10)11/h16-17H,1H2,(H3,8,9)(H3,10,11)/b12-6+,13-7+
InChIKeyCDAFWFSPBGXFGY-PWHKKFIBSA-N
XLogP-0.63
TPSA217.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 5-0.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate?
The IUPAC name of hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate (CID 87566675) is hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate.
What is the SMILES notation for hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate?
The canonical SMILES for hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate is [H]/N=C(\N)S/C(=N/C(=O)CC(=O)/N=C(\OO)S/C(N)=N/[H])OO.
What is the InChIKey of hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate?
The InChIKey is CDAFWFSPBGXFGY-PWHKKFIBSA-N. The full InChI is InChI=1S/C7H10N6O6S2/c8-4(9)20-6(18-16)12-2(14)1-3(15)13-7(19-17)21-5(10)11/h16-17H,1H2,(H3,8,9)(H3,10,11)/b12-6+,13-7+.
What are the key properties of hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate?
hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate has a molecular weight of 338.33 g/mol, XLogP of -0.63, 2 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy 1-carbamimidoylsulfanyl-N-[3-[[carbamimidoylsulfanyl(hydroperoxy)methylidene]amino]-3-oxopropanoyl]methanimidate is sourced from PubChem (CID 87566675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).