N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

C29H31N3O3S — CID 19628496

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H31N3O3S/c33-27(24-15-7-9-17-26(24)35-21-18-22-12-4-3-5-13-22)31-29(36)30-25-16-8-6-14-23(25)28(34)32-19-10-1-2-11-20-32/h3-9,12-17H,1-2,10-11,18-21H2,(H2,30,31,33,36)
InChIKeyHOWOFUIGKRLTIY-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.45
Rot. Bonds7

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (PubChem CID 19628496) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
PubChem CID19628496
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1OCCc1ccccc1
InChIInChI=1S/C29H31N3O3S/c33-27(24-15-7-9-17-26(24)35-21-18-22-12-4-3-5-13-22)31-29(36)30-25-16-8-6-14-23(25)28(34)32-19-10-1-2-11-20-32/h3-9,12-17H,1-2,10-11,18-21H2,(H2,30,31,33,36)
InChIKeyHOWOFUIGKRLTIY-UHFFFAOYSA-N
XLogP5.45
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.45
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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
CID 4942705
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628378
2-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
N-cyclohexyl-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628457
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
CID 19628425
N-[(2-bromophenyl)carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628446
N-(4-anilinophenyl)-2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]benzamide
CID 19628505
2-[[2-(2-phenylethoxy)benzoyl]carbamothioylamino]-N-propylbenzamide
CID 19628513
2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17355401
N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954695

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide (CID 19628496) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccccc1OCCc1ccccc1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
The InChIKey is HOWOFUIGKRLTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c33-27(24-15-7-9-17-26(24)35-21-18-22-12-4-3-5-13-22)31-29(36)30-25-16-8-6-14-23(25)28(34)32-19-10-1-2-11-20-32/h3-9,12-17H,1-2,10-11,18-21H2,(H2,30,31,33,36).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide has a molecular weight of 501.65 g/mol, XLogP of 5.45, 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]-2-(2-phenylethoxy)benzamide is sourced from PubChem (CID 19628496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).