ethyl N-[(benzylamino)methylsulfanyl]carbamate

C11H16N2O2S — CID 166523107

IUPACethyl N-[(benzylamino)methylsulfanyl]carbamate
SMILESCCOC(=O)NSCNCc1ccccc1
InChIInChI=1S/C11H16N2O2S/c1-2-15-11(14)13-16-9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,13,14)
InChIKeyBABKLSMHYIELBG-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.13
Rot. Bonds6

About ethyl N-[(benzylamino)methylsulfanyl]carbamate

ethyl N-[(benzylamino)methylsulfanyl]carbamate (PubChem CID 166523107) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is ethyl N-[(benzylamino)methylsulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[(benzylamino)methylsulfanyl]carbamate
PubChem CID166523107
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Nameethyl N-[(benzylamino)methylsulfanyl]carbamate
SMILESCCOC(=O)NSCNCc1ccccc1
InChIInChI=1S/C11H16N2O2S/c1-2-15-11(14)13-16-9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,13,14)
InChIKeyBABKLSMHYIELBG-UHFFFAOYSA-N
XLogP2.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(benzylamino)methylsulfanyl]carbamate?
The IUPAC name of ethyl N-[(benzylamino)methylsulfanyl]carbamate (CID 166523107) is ethyl N-[(benzylamino)methylsulfanyl]carbamate.
What is the SMILES notation for ethyl N-[(benzylamino)methylsulfanyl]carbamate?
The canonical SMILES for ethyl N-[(benzylamino)methylsulfanyl]carbamate is CCOC(=O)NSCNCc1ccccc1.
What is the InChIKey of ethyl N-[(benzylamino)methylsulfanyl]carbamate?
The InChIKey is BABKLSMHYIELBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-15-11(14)13-16-9-12-8-10-6-4-3-5-7-10/h3-7,12H,2,8-9H2,1H3,(H,13,14).
What are the key properties of ethyl N-[(benzylamino)methylsulfanyl]carbamate?
ethyl N-[(benzylamino)methylsulfanyl]carbamate has a molecular weight of 240.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(benzylamino)methylsulfanyl]carbamate is sourced from PubChem (CID 166523107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).