3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

C12H14ClN3O2S — CID 62849139

IUPAC3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-8(19-9)7-16-10(17)12(15-11(16)18)3-5-14-6-4-12/h1-2,14H,3-7H2,(H,15,18)
InChIKeyDTGBMHCGEXREBG-UHFFFAOYSA-N
MW299.78 g/mol
LogP1.58
Rot. Bonds2

About 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 62849139) has the molecular formula C12H14ClN3O2S and a molecular weight of 299.78 g/mol. Its IUPAC name is 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID62849139
Molecular FormulaC12H14ClN3O2S
Molecular Weight299.78 g/mol
Exact Mass299.05
IUPAC Name3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1NC2(CCNCC2)C(=O)N1Cc1ccc(Cl)s1
InChIInChI=1S/C12H14ClN3O2S/c13-9-2-1-8(19-9)7-16-10(17)12(15-11(16)18)3-5-14-6-4-12/h1-2,14H,3-7H2,(H,15,18)
InChIKeyDTGBMHCGEXREBG-UHFFFAOYSA-N
XLogP1.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione 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 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 62849139) is 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1NC2(CCNCC2)C(=O)N1Cc1ccc(Cl)s1.
What is the InChIKey of 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is DTGBMHCGEXREBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2S/c13-9-2-1-8(19-9)7-16-10(17)12(15-11(16)18)3-5-14-6-4-12/h1-2,14H,3-7H2,(H,15,18).
What are the key properties of 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 299.78 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chlorothiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 62849139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).