N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

C26H32BrN3O3S — CID 17351103

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C26H32BrN3O3S/c1-18(2)13-16-33-23-12-11-19(27)17-21(23)24(31)29-26(34)28-22-10-6-5-9-20(22)25(32)30-14-7-3-4-8-15-30/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H2,28,29,31,34)
InChIKeyQSOGESPQWZTUSW-UHFFFAOYSA-N
MW546.53 g/mol
LogP6.02
Rot. Bonds7

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (PubChem CID 17351103) has the molecular formula C26H32BrN3O3S and a molecular weight of 546.53 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
PubChem CID17351103
Molecular FormulaC26H32BrN3O3S
Molecular Weight546.53 g/mol
Exact Mass545.13
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C26H32BrN3O3S/c1-18(2)13-16-33-23-12-11-19(27)17-21(23)24(31)29-26(34)28-22-10-6-5-9-20(22)25(32)30-14-7-3-4-8-15-30/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H2,28,29,31,34)
InChIKeyQSOGESPQWZTUSW-UHFFFAOYSA-N
XLogP6.02
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.53
LogP ≤ 56.02
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-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17052032
5-bromo-2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17357287
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
5-bromo-N-[[(2-methylbenzoyl)amino]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17351164
5-bromo-2-(3-methylbutoxy)-N-[[2-(2-methylprop-2-enoxy)phenyl]carbamothioyl]benzamide
CID 17113390
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
2-[[5-bromo-2-(3-methylbutoxy)benzoyl]amino]benzoic acid
CID 54856145
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
5-bromo-2-(3-methylbutoxy)-N-(propan-2-ylcarbamothioyl)benzamide
CID 17351056
5-bromo-2-(3-methylbutoxy)-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17195053
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
5-bromo-N-[(2,4-dichlorophenyl)carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 17350952

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide (CID 17351103) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(Br)cc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
The InChIKey is QSOGESPQWZTUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN3O3S/c1-18(2)13-16-33-23-12-11-19(27)17-21(23)24(31)29-26(34)28-22-10-6-5-9-20(22)25(32)30-14-7-3-4-8-15-30/h5-6,9-12,17-18H,3-4,7-8,13-16H2,1-2H3,(H2,28,29,31,34).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide has a molecular weight of 546.53 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17351103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).