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

C23H26BrN3O4S — CID 17205877

IUPAC3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Br
InChIInChI=1S/C23H26BrN3O4S/c1-2-3-11-31-20-8-7-16(15-19(20)24)21(28)26-23(32)25-18-6-4-5-17(14-18)22(29)27-9-12-30-13-10-27/h4-8,14-15H,2-3,9-13H2,1H3,(H2,25,26,28,32)
InChIKeyAJFQZQAPRADNMC-UHFFFAOYSA-N
MW520.45 g/mol
LogP4.23
Rot. Bonds7

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

3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17205877) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17205877
Molecular FormulaC23H26BrN3O4S
Molecular Weight520.45 g/mol
Exact Mass519.08
IUPAC Name3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Br
InChIInChI=1S/C23H26BrN3O4S/c1-2-3-11-31-20-8-7-16(15-19(20)24)21(28)26-23(32)25-18-6-4-5-17(14-18)22(29)27-9-12-30-13-10-27/h4-8,14-15H,2-3,9-13H2,1H3,(H2,25,26,28,32)
InChIKeyAJFQZQAPRADNMC-UHFFFAOYSA-N
XLogP4.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.45
LogP ≤ 54.23
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'}

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Related Compounds

3-bromo-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 28637814
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205854
3-bromo-4-butoxy-N-[[3-(3-methoxypropylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 26160805
3-bromo-4-hexoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43878252
3-bromo-4-(2-methylpropoxy)-N-[3-(morpholine-4-carbonyl)phenyl]benzamide
CID 17205552
3-bromo-N-[[3-(butan-2-ylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 17199247
3-bromo-N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]-4-hexoxybenzamide
CID 43887375
3-bromo-4-butoxy-N-[(3-cyanophenyl)carbamothioyl]benzamide
CID 4956007
3-bromo-4-butoxy-N-[[3-[(3-chloro-4-fluorophenyl)carbamoyl]phenyl]carbamothioyl]benzamide
CID 43878113
3-bromo-4-butoxy-N-[(4-butoxyphenyl)carbamothioyl]benzamide
CID 4956160
3-bromo-N-[(4-bromophenyl)carbamothioyl]-4-butoxybenzamide
CID 4955992
3-bromo-N-[(3-bromophenyl)carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17252485

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 17205877) is 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is CCCCOc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCOCC3)c2)cc1Br.
What is the InChIKey of 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is AJFQZQAPRADNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-2-3-11-31-20-8-7-16(15-19(20)24)21(28)26-23(32)25-18-6-4-5-17(14-18)22(29)27-9-12-30-13-10-27/h4-8,14-15H,2-3,9-13H2,1H3,(H2,25,26,28,32).
What are the key properties of 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 520.45 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-butoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17205877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).