benzyl N-(ethylamino)-2-iminoethanimidothioate

C11H15N3S — CID 123261236

IUPACbenzyl N-(ethylamino)-2-iminoethanimidothioate
SMILES[H]/N=C/C(=NNCC)SCc1ccccc1
InChIInChI=1S/C11H15N3S/c1-2-13-14-11(8-12)15-9-10-6-4-3-5-7-10/h3-8,12-13H,2,9H2,1H3/b12-8+,14-11?
InChIKeyBFAFNZRQHBYNMS-ZJGYZAMLSA-N
MW221.33 g/mol
LogP2.49
Rot. Bonds5

About benzyl N-(ethylamino)-2-iminoethanimidothioate

benzyl N-(ethylamino)-2-iminoethanimidothioate (PubChem CID 123261236) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is benzyl N-(ethylamino)-2-iminoethanimidothioate.

Molecular Properties

Compound Namebenzyl N-(ethylamino)-2-iminoethanimidothioate
PubChem CID123261236
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC Namebenzyl N-(ethylamino)-2-iminoethanimidothioate
SMILES[H]/N=C/C(=NNCC)SCc1ccccc1
InChIInChI=1S/C11H15N3S/c1-2-13-14-11(8-12)15-9-10-6-4-3-5-7-10/h3-8,12-13H,2,9H2,1H3/b12-8+,14-11?
InChIKeyBFAFNZRQHBYNMS-ZJGYZAMLSA-N
XLogP2.49
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 benzyl N-(ethylamino)-2-iminoethanimidothioate?
The IUPAC name of benzyl N-(ethylamino)-2-iminoethanimidothioate (CID 123261236) is benzyl N-(ethylamino)-2-iminoethanimidothioate.
What is the SMILES notation for benzyl N-(ethylamino)-2-iminoethanimidothioate?
The canonical SMILES for benzyl N-(ethylamino)-2-iminoethanimidothioate is [H]/N=C/C(=NNCC)SCc1ccccc1.
What is the InChIKey of benzyl N-(ethylamino)-2-iminoethanimidothioate?
The InChIKey is BFAFNZRQHBYNMS-ZJGYZAMLSA-N. The full InChI is InChI=1S/C11H15N3S/c1-2-13-14-11(8-12)15-9-10-6-4-3-5-7-10/h3-8,12-13H,2,9H2,1H3/b12-8+,14-11?.
What are the key properties of benzyl N-(ethylamino)-2-iminoethanimidothioate?
benzyl N-(ethylamino)-2-iminoethanimidothioate has a molecular weight of 221.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(ethylamino)-2-iminoethanimidothioate is sourced from PubChem (CID 123261236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).