[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate

C6H10N2O4S — CID 21206224

IUPAC[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C1\CCS(=O)(=O)C1
InChIInChI=1S/C6H10N2O4S/c1-7-6(9)12-8-5-2-3-13(10,11)4-5/h2-4H2,1H3,(H,7,9)/b8-5+
InChIKeyBFVNBJMBTHYNDA-VMPITWQZSA-N
MW206.22 g/mol
LogP-0.48
Rot. Bonds1

About [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate

[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate (PubChem CID 21206224) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate.

Molecular Properties

Compound Name[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate
PubChem CID21206224
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Name[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate
SMILESCNC(=O)O/N=C1\CCS(=O)(=O)C1
InChIInChI=1S/C6H10N2O4S/c1-7-6(9)12-8-5-2-3-13(10,11)4-5/h2-4H2,1H3,(H,7,9)/b8-5+
InChIKeyBFVNBJMBTHYNDA-VMPITWQZSA-N
XLogP-0.48
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate?
The IUPAC name of [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate (CID 21206224) is [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate.
What is the SMILES notation for [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate?
The canonical SMILES for [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate is CNC(=O)O/N=C1\CCS(=O)(=O)C1.
What is the InChIKey of [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate?
The InChIKey is BFVNBJMBTHYNDA-VMPITWQZSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-7-6(9)12-8-5-2-3-13(10,11)4-5/h2-4H2,1H3,(H,7,9)/b8-5+.
What are the key properties of [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate?
[(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate has a molecular weight of 206.22 g/mol, XLogP of -0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,1-dioxothiolan-3-ylidene)amino] N-methylcarbamate is sourced from PubChem (CID 21206224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).