methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate

C4H8N2O2S — CID 6509661

IUPACmethyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
SMILESCOC(=O)/N=C(\N)SC
InChIInChI=1S/C4H8N2O2S/c1-8-4(7)6-3(5)9-2/h1-2H3,(H2,5,6,7)
InChIKeyMMBDAJMDNVQFDV-UHFFFAOYSA-N
MW148.19 g/mol
LogP0.43
Rot. Bonds

About methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate

methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate (PubChem CID 6509661) has the molecular formula C4H8N2O2S and a molecular weight of 148.19 g/mol. Its IUPAC name is methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
PubChem CID6509661
Molecular FormulaC4H8N2O2S
Molecular Weight148.19 g/mol
Exact Mass148.03
IUPAC Namemethyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate
SMILESCOC(=O)/N=C(\N)SC
InChIInChI=1S/C4H8N2O2S/c1-8-4(7)6-3(5)9-2/h1-2H3,(H2,5,6,7)
InChIKeyMMBDAJMDNVQFDV-UHFFFAOYSA-N
XLogP0.43
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.19
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[amino(methylsulfanyl)methylidene]carbamate?
The IUPAC name of methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate (CID 6509661) is methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate.
What is the SMILES notation for methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate?
The canonical SMILES for methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate is COC(=O)/N=C(\N)SC.
What is the InChIKey of methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate?
The InChIKey is MMBDAJMDNVQFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2S/c1-8-4(7)6-3(5)9-2/h1-2H3,(H2,5,6,7).
What are the key properties of methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate?
methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate has a molecular weight of 148.19 g/mol, XLogP of 0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-[amino(methylsulfanyl)methylidene]carbamate is sourced from PubChem (CID 6509661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).