ethyl N-(3-methylsulfanylpropylideneamino)carbamate

C7H14N2O2S — CID 131853339

IUPACethyl N-(3-methylsulfanylpropylideneamino)carbamate
SMILESCCOC(=O)NN=CCCSC
InChIInChI=1S/C7H14N2O2S/c1-3-11-7(10)9-8-5-4-6-12-2/h5H,3-4,6H2,1-2H3,(H,9,10)
InChIKeyWWKJFTUPAAVOCK-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.47
Rot. Bonds5

About ethyl N-(3-methylsulfanylpropylideneamino)carbamate

ethyl N-(3-methylsulfanylpropylideneamino)carbamate (PubChem CID 131853339) has the molecular formula C7H14N2O2S and a molecular weight of 190.27 g/mol. Its IUPAC name is ethyl N-(3-methylsulfanylpropylideneamino)carbamate.

Molecular Properties

Compound Nameethyl N-(3-methylsulfanylpropylideneamino)carbamate
PubChem CID131853339
Molecular FormulaC7H14N2O2S
Molecular Weight190.27 g/mol
Exact Mass190.08
IUPAC Nameethyl N-(3-methylsulfanylpropylideneamino)carbamate
SMILESCCOC(=O)NN=CCCSC
InChIInChI=1S/C7H14N2O2S/c1-3-11-7(10)9-8-5-4-6-12-2/h5H,3-4,6H2,1-2H3,(H,9,10)
InChIKeyWWKJFTUPAAVOCK-UHFFFAOYSA-N
XLogP1.47
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 ethyl N-(3-methylsulfanylpropylideneamino)carbamate?
The IUPAC name of ethyl N-(3-methylsulfanylpropylideneamino)carbamate (CID 131853339) is ethyl N-(3-methylsulfanylpropylideneamino)carbamate.
What is the SMILES notation for ethyl N-(3-methylsulfanylpropylideneamino)carbamate?
The canonical SMILES for ethyl N-(3-methylsulfanylpropylideneamino)carbamate is CCOC(=O)NN=CCCSC.
What is the InChIKey of ethyl N-(3-methylsulfanylpropylideneamino)carbamate?
The InChIKey is WWKJFTUPAAVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2S/c1-3-11-7(10)9-8-5-4-6-12-2/h5H,3-4,6H2,1-2H3,(H,9,10).
What are the key properties of ethyl N-(3-methylsulfanylpropylideneamino)carbamate?
ethyl N-(3-methylsulfanylpropylideneamino)carbamate has a molecular weight of 190.27 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(3-methylsulfanylpropylideneamino)carbamate is sourced from PubChem (CID 131853339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).