[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium

C6H9N2O4S+ — CID 140887064

IUPAC[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium
SMILESC=[O+]C(=O)N/C(=N\C(=O)OC)SC
InChIInChI=1S/C6H8N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1H2,2-3H3/p+1
InChIKeyXLFUXUPRTKYJMA-UHFFFAOYSA-O
MW205.21 g/mol
LogP0.55
Rot. Bonds

About [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium

[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium (PubChem CID 140887064) has the molecular formula C6H9N2O4S+ and a molecular weight of 205.21 g/mol. Its IUPAC name is [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium.

Molecular Properties

Compound Name[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium
PubChem CID140887064
Molecular FormulaC6H9N2O4S+
Molecular Weight205.21 g/mol
Exact Mass205.03
IUPAC Name[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium
SMILESC=[O+]C(=O)N/C(=N\C(=O)OC)SC
InChIInChI=1S/C6H8N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1H2,2-3H3/p+1
InChIKeyXLFUXUPRTKYJMA-UHFFFAOYSA-O
XLogP0.55
TPSA79.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium?
The IUPAC name of [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium (CID 140887064) is [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium.
What is the SMILES notation for [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium?
The canonical SMILES for [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium is C=[O+]C(=O)N/C(=N\C(=O)OC)SC.
What is the InChIKey of [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium?
The InChIKey is XLFUXUPRTKYJMA-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1H2,2-3H3/p+1.
What are the key properties of [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium?
[(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium has a molecular weight of 205.21 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-N-methoxycarbonyl-C-methylsulfanylcarbonimidoyl]carbamoyl-methylideneoxidanium is sourced from PubChem (CID 140887064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).