methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate

C16H20N2O2S2 — CID 175395308

IUPACmethyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate
SMILESCCc1cc(C2CCC2)c(C(N)=S)c(C(N)=S)c1C(=O)OC
InChIInChI=1S/C16H20N2O2S2/c1-3-8-7-10(9-5-4-6-9)12(14(17)21)13(15(18)22)11(8)16(19)20-2/h7,9H,3-6H2,1-2H3,(H2,17,21)(H2,18,22)
InChIKeyDDCWOCLPGJFPMG-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.57
Rot. Bonds5

About methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate

methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate (PubChem CID 175395308) has the molecular formula C16H20N2O2S2 and a molecular weight of 336.48 g/mol. Its IUPAC name is methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate.

Molecular Properties

Compound Namemethyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate
PubChem CID175395308
Molecular FormulaC16H20N2O2S2
Molecular Weight336.48 g/mol
Exact Mass336.10
IUPAC Namemethyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate
SMILESCCc1cc(C2CCC2)c(C(N)=S)c(C(N)=S)c1C(=O)OC
InChIInChI=1S/C16H20N2O2S2/c1-3-8-7-10(9-5-4-6-9)12(14(17)21)13(15(18)22)11(8)16(19)20-2/h7,9H,3-6H2,1-2H3,(H2,17,21)(H2,18,22)
InChIKeyDDCWOCLPGJFPMG-UHFFFAOYSA-N
XLogP2.57
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate?
The IUPAC name of methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate (CID 175395308) is methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate.
What is the SMILES notation for methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate?
The canonical SMILES for methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate is CCc1cc(C2CCC2)c(C(N)=S)c(C(N)=S)c1C(=O)OC.
What is the InChIKey of methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate?
The InChIKey is DDCWOCLPGJFPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S2/c1-3-8-7-10(9-5-4-6-9)12(14(17)21)13(15(18)22)11(8)16(19)20-2/h7,9H,3-6H2,1-2H3,(H2,17,21)(H2,18,22).
What are the key properties of methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate?
methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate has a molecular weight of 336.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dicarbamothioyl-4-cyclobutyl-6-ethylbenzoate is sourced from PubChem (CID 175395308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).