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

C23H27N3O4S — CID 17150087

IUPAC3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O4S/c1-3-16(2)30-18-8-6-7-17(15-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-13-29-14-12-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,31)
InChIKeyZLUHSECWNYDJQO-UHFFFAOYSA-N
MW441.55 g/mol
LogP3.46
Rot. Bonds6

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

3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17150087) has the molecular formula C23H27N3O4S and a molecular weight of 441.55 g/mol. Its IUPAC name is 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17150087
Molecular FormulaC23H27N3O4S
Molecular Weight441.55 g/mol
Exact Mass441.17
IUPAC Name3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1
InChIInChI=1S/C23H27N3O4S/c1-3-16(2)30-18-8-6-7-17(15-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-13-29-14-12-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,31)
InChIKeyZLUHSECWNYDJQO-UHFFFAOYSA-N
XLogP3.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
3-butan-2-yloxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 17149777
3-butoxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 4957109
4-butan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17141594
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-phenylbenzamide
CID 17150000
2-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-N-tert-butylbenzamide
CID 17150095
methyl 3-[(3-butan-2-yloxybenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336542
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-propan-2-yloxybenzamide
CID 17045876

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 17150087) is 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is CCC(C)Oc1cccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)c1.
What is the InChIKey of 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZLUHSECWNYDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S/c1-3-16(2)30-18-8-6-7-17(15-18)21(27)25-23(31)24-20-10-5-4-9-19(20)22(28)26-11-13-29-14-12-26/h4-10,15-16H,3,11-14H2,1-2H3,(H2,24,25,27,31).
What are the key properties of 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 441.55 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yloxy-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17150087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).