N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide

C25H30BrN3O3S — CID 17199392

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H30BrN3O3S/c1-17(2)16-32-22-12-9-19(26)15-21(22)23(30)28-25(33)27-20-10-7-18(8-11-20)24(31)29-13-5-3-4-6-14-29/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H2,27,28,30,33)
InChIKeyYKXGJLDLPFRVCZ-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.63
Rot. Bonds6

About N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide (PubChem CID 17199392) has the molecular formula C25H30BrN3O3S and a molecular weight of 532.50 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
PubChem CID17199392
Molecular FormulaC25H30BrN3O3S
Molecular Weight532.50 g/mol
Exact Mass531.12
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H30BrN3O3S/c1-17(2)16-32-22-12-9-19(26)15-21(22)23(30)28-25(33)27-20-10-7-18(8-11-20)24(31)29-13-5-3-4-6-14-29/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H2,27,28,30,33)
InChIKeyYKXGJLDLPFRVCZ-UHFFFAOYSA-N
XLogP5.63
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-carbamoylphenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051104
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
5-bromo-N-[(4-fluorophenyl)carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051101
ethyl 4-[[5-bromo-2-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoate
CID 17051120
5-bromo-N-[[4-(butanoylamino)phenyl]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17202795
N-[4-(azepane-1-carbonyl)phenyl]-5-bromo-2-butoxybenzamide
CID 17199108
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
5-bromo-N-(methylcarbamothioyl)-2-(2-methylpropoxy)benzamide
CID 17051257
5-bromo-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 17179867
N-[(4-acetylphenyl)carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17350967
5-bromo-2-(2-methylpropoxy)-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 26157667
5-bromo-N-[[[4-[(2-methylbenzoyl)amino]benzoyl]amino]carbamothioyl]-2-(2-methylpropoxy)benzamide
CID 17051325

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide (CID 17199392) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide is CC(C)COc1ccc(Br)cc1C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide?
The InChIKey is YKXGJLDLPFRVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN3O3S/c1-17(2)16-32-22-12-9-19(26)15-21(22)23(30)28-25(33)27-20-10-7-18(8-11-20)24(31)29-13-5-3-4-6-14-29/h7-12,15,17H,3-6,13-14,16H2,1-2H3,(H2,27,28,30,33).
What are the key properties of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide?
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide has a molecular weight of 532.50 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(2-methylpropoxy)benzamide is sourced from PubChem (CID 17199392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).