3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

C23H27N3O4S — CID 4957109

IUPAC3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O4S/c1-2-3-13-30-18-8-6-7-17(16-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-14-29-15-12-26/h4-10,16H,2-3,11-15H2,1H3,(H2,24,25,27,31)
InChIKeyOWBNRYQASMHTOK-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.46
Rot. Bonds7

About 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 4957109) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID4957109
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O4S/c1-2-3-13-30-18-8-6-7-17(16-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-14-29-15-12-26/h4-10,16H,2-3,11-15H2,1H3,(H2,24,25,27,31)
InChIKeyOWBNRYQASMHTOK-UHFFFAOYSA-N
XLogP3.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide 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

N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150087
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132
3-(3-methylbutoxy)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4982052
2-[(3-butoxybenzoyl)carbamothioylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4957114
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-(3-methylbutoxy)benzamide
CID 4982063
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]tetradecanamide
CID 54791918
3-butan-2-yloxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17149777
2-[(3-butoxybenzoyl)carbamothioylamino]-N-cyclohexyl-N-methylbenzamide
CID 4957122

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 4957109) is 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1.
What is the InChIKey of 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is OWBNRYQASMHTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-2-3-13-30-18-8-6-7-17(16-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-14-29-15-12-26/h4-10,16H,2-3,11-15H2,1H3,(H2,24,25,27,31).
What are the key properties of 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4957109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).