ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate

C14H20N2O2S3 — CID 2047727

IUPACethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC)sc2c1CC(C)(C)SC2
InChIInChI=1S/C14H20N2O2S3/c1-5-18-12(17)10-8-6-14(2,3)20-7-9(8)21-11(10)16-13(19)15-4/h5-7H2,1-4H3,(H2,15,16,19)
InChIKeyYWIMYFYWSDNJCY-UHFFFAOYSA-N
MW344.53 g/mol
LogP3.41
Rot. Bonds3

About ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate

ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate (PubChem CID 2047727) has the molecular formula C14H20N2O2S3 and a molecular weight of 344.53 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
PubChem CID2047727
Molecular FormulaC14H20N2O2S3
Molecular Weight344.53 g/mol
Exact Mass344.07
IUPAC Nameethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC)sc2c1CC(C)(C)SC2
InChIInChI=1S/C14H20N2O2S3/c1-5-18-12(17)10-8-6-14(2,3)20-7-9(8)21-11(10)16-13(19)15-4/h5-7H2,1-4H3,(H2,15,16,19)
InChIKeyYWIMYFYWSDNJCY-UHFFFAOYSA-N
XLogP3.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate (CID 2047727) is ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate is CCOC(=O)c1c(NC(=S)NC)sc2c1CC(C)(C)SC2.
What is the InChIKey of ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
The InChIKey is YWIMYFYWSDNJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S3/c1-5-18-12(17)10-8-6-14(2,3)20-7-9(8)21-11(10)16-13(19)15-4/h5-7H2,1-4H3,(H2,15,16,19).
What are the key properties of ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate?
ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate has a molecular weight of 344.53 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-dimethyl-2-(methylcarbamothioylamino)-4,7-dihydrothieno[2,3-c]thiopyran-3-carboxylate is sourced from PubChem (CID 2047727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).