ethyl N-benzylmethanimidothioate

C10H13NS — CID 15012367

IUPACethyl N-benzylmethanimidothioate
SMILESCCS/C=N/Cc1ccccc1
InChIInChI=1S/C10H13NS/c1-2-12-9-11-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+
InChIKeyBPBAFIIJOLJYFP-PKNBQFBNSA-N
MW179.29 g/mol
LogP2.97
Rot. Bonds4

About ethyl N-benzylmethanimidothioate

ethyl N-benzylmethanimidothioate (PubChem CID 15012367) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is ethyl N-benzylmethanimidothioate.

Molecular Properties

Compound Nameethyl N-benzylmethanimidothioate
PubChem CID15012367
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Nameethyl N-benzylmethanimidothioate
SMILESCCS/C=N/Cc1ccccc1
InChIInChI=1S/C10H13NS/c1-2-12-9-11-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+
InChIKeyBPBAFIIJOLJYFP-PKNBQFBNSA-N
XLogP2.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-benzylmethanimidothioate?
The IUPAC name of ethyl N-benzylmethanimidothioate (CID 15012367) is ethyl N-benzylmethanimidothioate.
What is the SMILES notation for ethyl N-benzylmethanimidothioate?
The canonical SMILES for ethyl N-benzylmethanimidothioate is CCS/C=N/Cc1ccccc1.
What is the InChIKey of ethyl N-benzylmethanimidothioate?
The InChIKey is BPBAFIIJOLJYFP-PKNBQFBNSA-N. The full InChI is InChI=1S/C10H13NS/c1-2-12-9-11-8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3/b11-9+.
What are the key properties of ethyl N-benzylmethanimidothioate?
ethyl N-benzylmethanimidothioate has a molecular weight of 179.29 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-benzylmethanimidothioate is sourced from PubChem (CID 15012367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).