dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate

C16H20N2O5S — CID 4941797

IUPACdimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)CC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O5S/c1-9(2)5-13(19)18-16(24)17-12-7-10(14(20)22-3)6-11(8-12)15(21)23-4/h6-9H,5H2,1-4H3,(H2,17,18,19,24)
InChIKeyJUEWUCUDWMHXJQ-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.12
Rot. Bonds5

About dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate

dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate (PubChem CID 4941797) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
PubChem CID4941797
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Namedimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=S)NC(=O)CC(C)C)cc(C(=O)OC)c1
InChIInChI=1S/C16H20N2O5S/c1-9(2)5-13(19)18-16(24)17-12-7-10(14(20)22-3)6-11(8-12)15(21)23-4/h6-9H,5H2,1-4H3,(H2,17,18,19,24)
InChIKeyJUEWUCUDWMHXJQ-UHFFFAOYSA-N
XLogP2.12
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

dimethyl 5-(3-methylbutanoylamino)benzene-1,3-dicarboxylate
CID 694694
N-[(3,4-dimethoxyphenyl)carbamothioyl]-3-methylbutanamide
CID 54781521
dimethyl 5-(3-aminobutanoylamino)benzene-1,3-dicarboxylate
CID 61254635
dimethyl 5-[[3-[3,5-bis(methoxycarbonyl)anilino]-2-methyl-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
CID 71122038
dimethyl 5-[[2-(2-methylpropanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7782389
3-methyl-N-[4-(propanoylcarbamothioylamino)phenyl]butanamide
CID 4635790
dimethyl 5-acetamidobenzene-1,3-dicarboxylate
CID 610627
dimethyl 5-[[(E)-4-ethoxy-4-oxobut-2-enoyl]carbamothioylamino]benzene-1,3-dicarboxylate
CID 6234837
dimethyl 5-[[5-[3,5-bis(methoxycarbonyl)anilino]-5-oxopentanoyl]amino]benzene-1,3-dicarboxylate
CID 4100677
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
dimethyl 5-[(3,4,5-triethoxybenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 3951324
3-methyl-N-[(3-prop-2-enoxyphenyl)carbamothioyl]butanamide
CID 17086830

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate (CID 4941797) is dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=S)NC(=O)CC(C)C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate?
The InChIKey is JUEWUCUDWMHXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-9(2)5-13(19)18-16(24)17-12-7-10(14(20)22-3)6-11(8-12)15(21)23-4/h6-9H,5H2,1-4H3,(H2,17,18,19,24).
What are the key properties of dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate?
dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-methylbutanoylcarbamothioylamino)benzene-1,3-dicarboxylate is sourced from PubChem (CID 4941797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).