methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate

C13H20N4O2S2 — CID 9233184

IUPACmethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2nc(C3CC3)n(C)c2=S)CCS1
InChIInChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyDLJYSDAGZMAZRV-JTQLQIEISA-N
MW328.46 g/mol
LogP1.38
Rot. Bonds4

About methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate

methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate (PubChem CID 9233184) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
PubChem CID9233184
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Namemethyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cn2nc(C3CC3)n(C)c2=S)CCS1
InChIInChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyDLJYSDAGZMAZRV-JTQLQIEISA-N
XLogP1.38
TPSA52.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-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 (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate (CID 9233184) is methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate is COC(=O)[C@@H]1CN(Cn2nc(C3CC3)n(C)c2=S)CCS1.
What is the InChIKey of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate?
The InChIKey is DLJYSDAGZMAZRV-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-15-11(9-3-4-9)14-17(13(15)20)8-16-5-6-21-10(7-16)12(18)19-2/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate?
methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate has a molecular weight of 328.46 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(3-cyclopropyl-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]thiomorpholine-2-carboxylate is sourced from PubChem (CID 9233184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).