2-(diethylamino)ethyl N-benzylcarbamodithioate

C14H22N2S2 — CID 3008017

IUPAC2-(diethylamino)ethyl N-benzylcarbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1ccccc1
InChIInChI=1S/C14H22N2S2/c1-3-16(4-2)10-11-18-14(17)15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)
InChIKeyKQICYUGGRKPSQV-UHFFFAOYSA-N
MW282.48 g/mol
LogP3.14
Rot. Bonds7

About 2-(diethylamino)ethyl N-benzylcarbamodithioate

2-(diethylamino)ethyl N-benzylcarbamodithioate (PubChem CID 3008017) has the molecular formula C14H22N2S2 and a molecular weight of 282.48 g/mol. Its IUPAC name is 2-(diethylamino)ethyl N-benzylcarbamodithioate.

Molecular Properties

Compound Name2-(diethylamino)ethyl N-benzylcarbamodithioate
PubChem CID3008017
Molecular FormulaC14H22N2S2
Molecular Weight282.48 g/mol
Exact Mass282.12
IUPAC Name2-(diethylamino)ethyl N-benzylcarbamodithioate
SMILESCCN(CC)CCSC(=S)NCc1ccccc1
InChIInChI=1S/C14H22N2S2/c1-3-16(4-2)10-11-18-14(17)15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17)
InChIKeyKQICYUGGRKPSQV-UHFFFAOYSA-N
XLogP3.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl N-benzylcarbamodithioate?
The IUPAC name of 2-(diethylamino)ethyl N-benzylcarbamodithioate (CID 3008017) is 2-(diethylamino)ethyl N-benzylcarbamodithioate.
What is the SMILES notation for 2-(diethylamino)ethyl N-benzylcarbamodithioate?
The canonical SMILES for 2-(diethylamino)ethyl N-benzylcarbamodithioate is CCN(CC)CCSC(=S)NCc1ccccc1.
What is the InChIKey of 2-(diethylamino)ethyl N-benzylcarbamodithioate?
The InChIKey is KQICYUGGRKPSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S2/c1-3-16(4-2)10-11-18-14(17)15-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,15,17).
What are the key properties of 2-(diethylamino)ethyl N-benzylcarbamodithioate?
2-(diethylamino)ethyl N-benzylcarbamodithioate has a molecular weight of 282.48 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl N-benzylcarbamodithioate is sourced from PubChem (CID 3008017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).