[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate

C14H18N2O4S — CID 3107300

IUPAC[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)15-14(21)16-12-13(20-10(2)17)19-8-7-18-12/h3-6,12-13H,7-8H2,1-2H3,(H2,15,16,21)
InChIKeyLDUGLUSMNLSPLG-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.54
Rot. Bonds3

About [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate

[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate (PubChem CID 3107300) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate.

Molecular Properties

Compound Name[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate
PubChem CID3107300
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate
SMILESCC(=O)OC1OCCOC1NC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)15-14(21)16-12-13(20-10(2)17)19-8-7-18-12/h3-6,12-13H,7-8H2,1-2H3,(H2,15,16,21)
InChIKeyLDUGLUSMNLSPLG-UHFFFAOYSA-N
XLogP1.54
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate 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-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The IUPAC name of [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate (CID 3107300) is [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate.
What is the SMILES notation for [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The canonical SMILES for [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate is CC(=O)OC1OCCOC1NC(=S)Nc1ccc(C)cc1.
What is the InChIKey of [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate?
The InChIKey is LDUGLUSMNLSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c1-9-3-5-11(6-4-9)15-14(21)16-12-13(20-10(2)17)19-8-7-18-12/h3-6,12-13H,7-8H2,1-2H3,(H2,15,16,21).
What are the key properties of [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate?
[3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate has a molecular weight of 310.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-methylphenyl)carbamothioylamino]-1,4-dioxan-2-yl] acetate is sourced from PubChem (CID 3107300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).