ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate

C15H20ClN3O2S2 — CID 54555929

IUPACethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(SC)C(=S)N2CCCCN2)ccc1Cl
InChIInChI=1S/C15H20ClN3O2S2/c1-3-21-14(20)12-10-11(6-7-13(12)16)19(23-2)15(22)18-9-5-4-8-17-18/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyZNEFJOUGWNLUSZ-UHFFFAOYSA-N
MW373.93 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate

ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate (PubChem CID 54555929) has the molecular formula C15H20ClN3O2S2 and a molecular weight of 373.93 g/mol. Its IUPAC name is ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate
PubChem CID54555929
Molecular FormulaC15H20ClN3O2S2
Molecular Weight373.93 g/mol
Exact Mass373.07
IUPAC Nameethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate
SMILESCCOC(=O)c1cc(N(SC)C(=S)N2CCCCN2)ccc1Cl
InChIInChI=1S/C15H20ClN3O2S2/c1-3-21-14(20)12-10-11(6-7-13(12)16)19(23-2)15(22)18-9-5-4-8-17-18/h6-7,10,17H,3-5,8-9H2,1-2H3
InChIKeyZNEFJOUGWNLUSZ-UHFFFAOYSA-N
XLogP3.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.93
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate (CID 54555929) is ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate is CCOC(=O)c1cc(N(SC)C(=S)N2CCCCN2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate?
The InChIKey is ZNEFJOUGWNLUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O2S2/c1-3-21-14(20)12-10-11(6-7-13(12)16)19(23-2)15(22)18-9-5-4-8-17-18/h6-7,10,17H,3-5,8-9H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate?
ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate has a molecular weight of 373.93 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[diazinane-1-carbothioyl(methylsulfanyl)amino]benzoate is sourced from PubChem (CID 54555929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).