butyl 4-(thiomorpholine-4-carbonylamino)benzoate

C16H22N2O3S — CID 3408744

IUPACbutyl 4-(thiomorpholine-4-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)
InChIKeyCFPSEPHQAVWCAR-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.22
Rot. Bonds5

About butyl 4-(thiomorpholine-4-carbonylamino)benzoate

butyl 4-(thiomorpholine-4-carbonylamino)benzoate (PubChem CID 3408744) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is butyl 4-(thiomorpholine-4-carbonylamino)benzoate.

Molecular Properties

Compound Namebutyl 4-(thiomorpholine-4-carbonylamino)benzoate
PubChem CID3408744
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Namebutyl 4-(thiomorpholine-4-carbonylamino)benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CCSCC2)cc1
InChIInChI=1S/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20)
InChIKeyCFPSEPHQAVWCAR-UHFFFAOYSA-N
XLogP3.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
CID 47039962
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
butyl 4-[[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 55741236
ethyl 4-[(4-pentylpiperazine-1-carbonyl)amino]benzoate
CID 17185017
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
butyl 4-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]benzoate
CID 8904442
butyl 4-[(4,4-dimethyl-2-sulfanylideneimidazolidine-1-carbonyl)amino]benzoate
CID 134094315
N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 122331982
butyl 4-[(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)amino]benzoate
CID 74227806
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371

Frequently Asked Questions

What is the IUPAC name of butyl 4-(thiomorpholine-4-carbonylamino)benzoate?
The IUPAC name of butyl 4-(thiomorpholine-4-carbonylamino)benzoate (CID 3408744) is butyl 4-(thiomorpholine-4-carbonylamino)benzoate.
What is the SMILES notation for butyl 4-(thiomorpholine-4-carbonylamino)benzoate?
The canonical SMILES for butyl 4-(thiomorpholine-4-carbonylamino)benzoate is CCCCOC(=O)c1ccc(NC(=O)N2CCSCC2)cc1.
What is the InChIKey of butyl 4-(thiomorpholine-4-carbonylamino)benzoate?
The InChIKey is CFPSEPHQAVWCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-2-3-10-21-15(19)13-4-6-14(7-5-13)17-16(20)18-8-11-22-12-9-18/h4-7H,2-3,8-12H2,1H3,(H,17,20).
What are the key properties of butyl 4-(thiomorpholine-4-carbonylamino)benzoate?
butyl 4-(thiomorpholine-4-carbonylamino)benzoate has a molecular weight of 322.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(thiomorpholine-4-carbonylamino)benzoate is sourced from PubChem (CID 3408744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).