methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate

C15H20N2O4S2 — CID 1295102

IUPACmethyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20N2O4S2/c1-10-9-11(13(18)19-2)12(23-10)16-14(22)17-5-3-15(4-6-17)20-7-8-21-15/h9H,3-8H2,1-2H3,(H,16,22)
InChIKeyIFIDLKMUOMIPMB-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.38
Rot. Bonds2

About methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate

methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate (PubChem CID 1295102) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate
PubChem CID1295102
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC Namemethyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=S)N1CCC2(CC1)OCCO2
InChIInChI=1S/C15H20N2O4S2/c1-10-9-11(13(18)19-2)12(23-10)16-14(22)17-5-3-15(4-6-17)20-7-8-21-15/h9H,3-8H2,1-2H3,(H,16,22)
InChIKeyIFIDLKMUOMIPMB-UHFFFAOYSA-N
XLogP2.38
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate (CID 1295102) is methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=S)N1CCC2(CC1)OCCO2.
What is the InChIKey of methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate?
The InChIKey is IFIDLKMUOMIPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-10-9-11(13(18)19-2)12(23-10)16-14(22)17-5-3-15(4-6-17)20-7-8-21-15/h9H,3-8H2,1-2H3,(H,16,22).
What are the key properties of methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate?
methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate has a molecular weight of 356.47 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioylamino)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 1295102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).