methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate

C5H8N2O3S — CID 130324877

IUPACmethyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate
SMILESCOC(=O)N/C(=N/C=O)SC
InChIInChI=1S/C5H8N2O3S/c1-10-5(9)7-4(11-2)6-3-8/h3H,1-2H3,(H,6,7,8,9)
InChIKeyDNDQJYGSJSLTKI-UHFFFAOYSA-N
MW176.20 g/mol
LogP0.22
Rot. Bonds1

About methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate

methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate (PubChem CID 130324877) has the molecular formula C5H8N2O3S and a molecular weight of 176.20 g/mol. Its IUPAC name is methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate.

Molecular Properties

Compound Namemethyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate
PubChem CID130324877
Molecular FormulaC5H8N2O3S
Molecular Weight176.20 g/mol
Exact Mass176.03
IUPAC Namemethyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate
SMILESCOC(=O)N/C(=N/C=O)SC
InChIInChI=1S/C5H8N2O3S/c1-10-5(9)7-4(11-2)6-3-8/h3H,1-2H3,(H,6,7,8,9)
InChIKeyDNDQJYGSJSLTKI-UHFFFAOYSA-N
XLogP0.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.20
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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 methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate?
The IUPAC name of methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate (CID 130324877) is methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate.
What is the SMILES notation for methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate?
The canonical SMILES for methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate is COC(=O)N/C(=N/C=O)SC.
What is the InChIKey of methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate?
The InChIKey is DNDQJYGSJSLTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O3S/c1-10-5(9)7-4(11-2)6-3-8/h3H,1-2H3,(H,6,7,8,9).
What are the key properties of methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate?
methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate has a molecular weight of 176.20 g/mol, XLogP of 0.22, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(N-formyl-C-methylsulfanylcarbonimidoyl)carbamate is sourced from PubChem (CID 130324877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).