5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

C24H28BrN3O4S — CID 17195053

IUPAC5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H28BrN3O4S/c1-16(2)9-12-32-21-8-5-18(25)15-20(21)22(29)27-24(33)26-19-6-3-17(4-7-19)23(30)28-10-13-31-14-11-28/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33)
InChIKeyLNFSRIZQTYDLJT-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.47
Rot. Bonds7

About 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide

5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (PubChem CID 17195053) has the molecular formula C24H28BrN3O4S and a molecular weight of 534.48 g/mol. Its IUPAC name is 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
PubChem CID17195053
Molecular FormulaC24H28BrN3O4S
Molecular Weight534.48 g/mol
Exact Mass533.10
IUPAC Name5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H28BrN3O4S/c1-16(2)9-12-32-21-8-5-18(25)15-20(21)22(29)27-24(33)26-19-6-3-17(4-7-19)23(30)28-10-13-31-14-11-28/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33)
InChIKeyLNFSRIZQTYDLJT-UHFFFAOYSA-N
XLogP4.47
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.47
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

N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
CID 17199392
3-bromo-4-(3-methylbutoxy)-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17194786
propyl 4-[[5-bromo-2-(3-methylbutoxy)benzoyl]carbamothioylamino]benzoate
CID 17350993
5-bromo-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17205900
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
5-bromo-2-(3-methylbutoxy)-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]benzamide
CID 17351055
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
5-bromo-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351116
5-bromo-N-[(4-heptoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351139
5-bromo-N-[(4-hexoxyphenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351133
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide (CID 17195053) is 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
The InChIKey is LNFSRIZQTYDLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4S/c1-16(2)9-12-32-21-8-5-18(25)15-20(21)22(29)27-24(33)26-19-6-3-17(4-7-19)23(30)28-10-13-31-14-11-28/h3-8,15-16H,9-14H2,1-2H3,(H2,26,27,29,33).
What are the key properties of 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide?
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide has a molecular weight of 534.48 g/mol, XLogP of 4.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17195053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).