N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide

C22H24BrN3O3S — CID 4938002

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C22H24BrN3O3S/c1-29-19-11-10-15(14-17(19)23)20(27)25-22(30)24-18-9-5-4-8-16(18)21(28)26-12-6-2-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H2,24,25,27,30)
InChIKeyIOPYHJKJLLFQKS-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.60
Rot. Bonds4

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide (PubChem CID 4938002) has the molecular formula C22H24BrN3O3S and a molecular weight of 490.42 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
PubChem CID4938002
Molecular FormulaC22H24BrN3O3S
Molecular Weight490.42 g/mol
Exact Mass489.07
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1Br
InChIInChI=1S/C22H24BrN3O3S/c1-29-19-11-10-15(14-17(19)23)20(27)25-22(30)24-18-9-5-4-8-16(18)21(28)26-12-6-2-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H2,24,25,27,30)
InChIKeyIOPYHJKJLLFQKS-UHFFFAOYSA-N
XLogP4.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.60
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

3-bromo-4-methyl-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4932847
3-bromo-4-methoxy-N-[(2-methoxyphenyl)carbamothioyl]benzamide
CID 1139228
3-bromo-N-[(2-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 3261819
3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
3-bromo-N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17073070
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(2-methylpropoxy)benzamide
CID 17352331
5-bromo-2-propan-2-yloxy-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17052032
3-butan-2-yloxy-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17150093
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
N-[[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 17339758
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-butan-2-yloxybenzamide
CID 17141607

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide (CID 4938002) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCCCCC2)cc1Br.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
The InChIKey is IOPYHJKJLLFQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O3S/c1-29-19-11-10-15(14-17(19)23)20(27)25-22(30)24-18-9-5-4-8-16(18)21(28)26-12-6-2-3-7-13-26/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide has a molecular weight of 490.42 g/mol, XLogP of 4.60, 4 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]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 4938002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).