methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

C6H10N2O4S — CID 6436792

IUPACmethyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)/N=C(\NC(=O)OC)SC
InChIInChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)
InChIKeyKHBXLYPOXVQKJG-UHFFFAOYSA-N
MW206.22 g/mol
LogP0.83
Rot. Bonds

About methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate

methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate (PubChem CID 6436792) has the molecular formula C6H10N2O4S and a molecular weight of 206.22 g/mol. Its IUPAC name is methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
PubChem CID6436792
Molecular FormulaC6H10N2O4S
Molecular Weight206.22 g/mol
Exact Mass206.04
IUPAC Namemethyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate
SMILESCOC(=O)/N=C(\NC(=O)OC)SC
InChIInChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10)
InChIKeyKHBXLYPOXVQKJG-UHFFFAOYSA-N
XLogP0.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate?
The IUPAC name of methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate (CID 6436792) is methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate is COC(=O)/N=C(\NC(=O)OC)SC.
What is the InChIKey of methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate?
The InChIKey is KHBXLYPOXVQKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O4S/c1-11-5(9)7-4(13-3)8-6(10)12-2/h1-3H3,(H,7,8,9,10).
What are the key properties of methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate?
methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate has a molecular weight of 206.22 g/mol, XLogP of 0.83, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[(methoxycarbonylamino)-methylsulfanylmethylidene]carbamate is sourced from PubChem (CID 6436792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).