2-aminoethyl N-benzylcarbamodithioate

C10H14N2S2 — CID 3008015

IUPAC2-aminoethyl N-benzylcarbamodithioate
SMILESNCCSC(=S)NCc1ccccc1
InChIInChI=1S/C10H14N2S2/c11-6-7-14-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)
InChIKeyKCYJUOHKAFKSAL-UHFFFAOYSA-N
MW226.37 g/mol
LogP1.75
Rot. Bonds4

About 2-aminoethyl N-benzylcarbamodithioate

2-aminoethyl N-benzylcarbamodithioate (PubChem CID 3008015) has the molecular formula C10H14N2S2 and a molecular weight of 226.37 g/mol. Its IUPAC name is 2-aminoethyl N-benzylcarbamodithioate.

Molecular Properties

Compound Name2-aminoethyl N-benzylcarbamodithioate
PubChem CID3008015
Molecular FormulaC10H14N2S2
Molecular Weight226.37 g/mol
Exact Mass226.06
IUPAC Name2-aminoethyl N-benzylcarbamodithioate
SMILESNCCSC(=S)NCc1ccccc1
InChIInChI=1S/C10H14N2S2/c11-6-7-14-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13)
InChIKeyKCYJUOHKAFKSAL-UHFFFAOYSA-N
XLogP1.75
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
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-aminoethyl N-benzylcarbamodithioate?
The IUPAC name of 2-aminoethyl N-benzylcarbamodithioate (CID 3008015) is 2-aminoethyl N-benzylcarbamodithioate.
What is the SMILES notation for 2-aminoethyl N-benzylcarbamodithioate?
The canonical SMILES for 2-aminoethyl N-benzylcarbamodithioate is NCCSC(=S)NCc1ccccc1.
What is the InChIKey of 2-aminoethyl N-benzylcarbamodithioate?
The InChIKey is KCYJUOHKAFKSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S2/c11-6-7-14-10(13)12-8-9-4-2-1-3-5-9/h1-5H,6-8,11H2,(H,12,13).
What are the key properties of 2-aminoethyl N-benzylcarbamodithioate?
2-aminoethyl N-benzylcarbamodithioate has a molecular weight of 226.37 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl N-benzylcarbamodithioate is sourced from PubChem (CID 3008015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).