ethyl N'-benzoylcarbamimidothioate

C10H12N2OS — CID 16764605

IUPACethyl N'-benzoylcarbamimidothioate
SMILESCCS/C(N)=N\C(=O)c1ccccc1
InChIInChI=1S/C10H12N2OS/c1-2-14-10(11)12-9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyDEBXRLHBRVGMMN-UHFFFAOYSA-N
MW208.29 g/mol
LogP1.89
Rot. Bonds2

About ethyl N'-benzoylcarbamimidothioate

ethyl N'-benzoylcarbamimidothioate (PubChem CID 16764605) has the molecular formula C10H12N2OS and a molecular weight of 208.29 g/mol. Its IUPAC name is ethyl N'-benzoylcarbamimidothioate.

Molecular Properties

Compound Nameethyl N'-benzoylcarbamimidothioate
PubChem CID16764605
Molecular FormulaC10H12N2OS
Molecular Weight208.29 g/mol
Exact Mass208.07
IUPAC Nameethyl N'-benzoylcarbamimidothioate
SMILESCCS/C(N)=N\C(=O)c1ccccc1
InChIInChI=1S/C10H12N2OS/c1-2-14-10(11)12-9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13)
InChIKeyDEBXRLHBRVGMMN-UHFFFAOYSA-N
XLogP1.89
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.29
LogP ≤ 51.89
H-Bond Donors ≤ 51
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'-benzoylcarbamimidothioate?
The IUPAC name of ethyl N'-benzoylcarbamimidothioate (CID 16764605) is ethyl N'-benzoylcarbamimidothioate.
What is the SMILES notation for ethyl N'-benzoylcarbamimidothioate?
The canonical SMILES for ethyl N'-benzoylcarbamimidothioate is CCS/C(N)=N\C(=O)c1ccccc1.
What is the InChIKey of ethyl N'-benzoylcarbamimidothioate?
The InChIKey is DEBXRLHBRVGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2OS/c1-2-14-10(11)12-9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,11,12,13).
What are the key properties of ethyl N'-benzoylcarbamimidothioate?
ethyl N'-benzoylcarbamimidothioate has a molecular weight of 208.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-benzoylcarbamimidothioate is sourced from PubChem (CID 16764605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).