ethyl N'-(3-chlorophenyl)carbamimidothioate

C9H11ClN2S — CID 10632442

IUPACethyl N'-(3-chlorophenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-2-13-9(11)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12)
InChIKeyHMNQTNJWGZVRNG-UHFFFAOYSA-N
MW214.72 g/mol
LogP3.04
Rot. Bonds2

About ethyl N'-(3-chlorophenyl)carbamimidothioate

ethyl N'-(3-chlorophenyl)carbamimidothioate (PubChem CID 10632442) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is ethyl N'-(3-chlorophenyl)carbamimidothioate.

Molecular Properties

Compound Nameethyl N'-(3-chlorophenyl)carbamimidothioate
PubChem CID10632442
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Nameethyl N'-(3-chlorophenyl)carbamimidothioate
SMILESCCS/C(N)=N\c1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-2-13-9(11)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12)
InChIKeyHMNQTNJWGZVRNG-UHFFFAOYSA-N
XLogP3.04
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 53.04
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'-(3-chlorophenyl)carbamimidothioate?
The IUPAC name of ethyl N'-(3-chlorophenyl)carbamimidothioate (CID 10632442) is ethyl N'-(3-chlorophenyl)carbamimidothioate.
What is the SMILES notation for ethyl N'-(3-chlorophenyl)carbamimidothioate?
The canonical SMILES for ethyl N'-(3-chlorophenyl)carbamimidothioate is CCS/C(N)=N\c1cccc(Cl)c1.
What is the InChIKey of ethyl N'-(3-chlorophenyl)carbamimidothioate?
The InChIKey is HMNQTNJWGZVRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-2-13-9(11)12-8-5-3-4-7(10)6-8/h3-6H,2H2,1H3,(H2,11,12).
What are the key properties of ethyl N'-(3-chlorophenyl)carbamimidothioate?
ethyl N'-(3-chlorophenyl)carbamimidothioate has a molecular weight of 214.72 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N'-(3-chlorophenyl)carbamimidothioate is sourced from PubChem (CID 10632442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).