ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate

C5H10N2O2S — CID 19041833

IUPACethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate
SMILESCCOC(=O)/N=C(/N)SC
InChIInChI=1S/C5H10N2O2S/c1-3-9-5(8)7-4(6)10-2/h3H2,1-2H3,(H2,6,7,8)
InChIKeyJWPATQAGOMXJLZ-UHFFFAOYSA-N
MW162.21 g/mol
LogP0.82
Rot. Bonds1

About ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate

ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate (PubChem CID 19041833) has the molecular formula C5H10N2O2S and a molecular weight of 162.21 g/mol. Its IUPAC name is ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate.

Molecular Properties

Compound Nameethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate
PubChem CID19041833
Molecular FormulaC5H10N2O2S
Molecular Weight162.21 g/mol
Exact Mass162.05
IUPAC Nameethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate
SMILESCCOC(=O)/N=C(/N)SC
InChIInChI=1S/C5H10N2O2S/c1-3-9-5(8)7-4(6)10-2/h3H2,1-2H3,(H2,6,7,8)
InChIKeyJWPATQAGOMXJLZ-UHFFFAOYSA-N
XLogP0.82
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 50.82
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 ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate?
The IUPAC name of ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate (CID 19041833) is ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate.
What is the SMILES notation for ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate?
The canonical SMILES for ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate is CCOC(=O)/N=C(/N)SC.
What is the InChIKey of ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate?
The InChIKey is JWPATQAGOMXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O2S/c1-3-9-5(8)7-4(6)10-2/h3H2,1-2H3,(H2,6,7,8).
What are the key properties of ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate?
ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate has a molecular weight of 162.21 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NZ)-N-[amino(methylsulfanyl)methylidene]carbamate is sourced from PubChem (CID 19041833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).