ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate

C15H22N2O3S — CID 3830861

IUPACethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(CC)COC)c1
InChIInChI=1S/C15H22N2O3S/c1-4-12(10-19-3)16-15(21)17-13-8-6-7-11(9-13)14(18)20-5-2/h6-9,12H,4-5,10H2,1-3H3,(H2,16,17,21)
InChIKeyVZUJSPCCZPKYNV-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.57
Rot. Bonds7

About ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate

ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate (PubChem CID 3830861) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
PubChem CID3830861
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Nameethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC(CC)COC)c1
InChIInChI=1S/C15H22N2O3S/c1-4-12(10-19-3)16-15(21)17-13-8-6-7-11(9-13)14(18)20-5-2/h6-9,12H,4-5,10H2,1-3H3,(H2,16,17,21)
InChIKeyVZUJSPCCZPKYNV-UHFFFAOYSA-N
XLogP2.57
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate 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

ethyl 3-[[(S)-(4-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100660960
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
ethyl 3-[[(1R)-1-(4-methylphenyl)ethyl]carbamothioylamino]benzoate
CID 100644974
ethyl 3-[[(R)-(3-methylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100727409
ethyl 3-[[(1R)-1-(4-methoxyphenyl)ethyl]carbamothioylamino]benzoate
CID 100643341
ethyl 3-[[(1R)-1-(2,5-dimethylphenyl)ethyl]carbamothioylamino]benzoate
CID 100670557
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
ethyl 3-[1-(4-fluorophenyl)ethylcarbamothioylamino]benzoate
CID 133215346
ethyl 3-[(4-propan-2-ylphenyl)carbamothioylamino]benzoate
CID 17298093
ethyl 3-[1-(2-methylphenoxy)propan-2-ylcarbamothioylamino]benzoate
CID 133154711
ethyl 3-[[(S)-(2,4-dimethylphenyl)-phenylmethyl]carbamothioylamino]benzoate
CID 100747667
ethyl 3-[[(1S)-1-(4-methylsulfonylphenyl)propyl]carbamothioylamino]benzoate
CID 100735642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate?
The IUPAC name of ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate (CID 3830861) is ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate.
What is the SMILES notation for ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate?
The canonical SMILES for ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate is CCOC(=O)c1cccc(NC(=S)NC(CC)COC)c1.
What is the InChIKey of ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate?
The InChIKey is VZUJSPCCZPKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-12(10-19-3)16-15(21)17-13-8-6-7-11(9-13)14(18)20-5-2/h6-9,12H,4-5,10H2,1-3H3,(H2,16,17,21).
What are the key properties of ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate?
ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate has a molecular weight of 310.42 g/mol, XLogP of 2.57, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-methoxybutan-2-ylcarbamothioylamino)benzoate is sourced from PubChem (CID 3830861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).