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

C23H27N3O3S — CID 4926917

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H27N3O3S/c1-2-29-20-14-8-6-12-18(20)21(27)25-23(30)24-19-13-7-5-11-17(19)22(28)26-15-9-3-4-10-16-26/h5-8,11-14H,2-4,9-10,15-16H2,1H3,(H2,24,25,27,30)
InChIKeyRKAWETPHCCKYTA-UHFFFAOYSA-N
MW425.55 g/mol
LogP4.23
Rot. Bonds5

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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide (PubChem CID 4926917) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
PubChem CID4926917
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
SMILESCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C23H27N3O3S/c1-2-29-20-14-8-6-12-18(20)21(27)25-23(30)24-19-13-7-5-11-17(19)22(28)26-15-9-3-4-10-16-26/h5-8,11-14H,2-4,9-10,15-16H2,1H3,(H2,24,25,27,30)
InChIKeyRKAWETPHCCKYTA-UHFFFAOYSA-N
XLogP4.23
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 54.23
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-hexoxybenzamide
CID 4942705
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17355401
ethyl 4-[[2-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 4938077
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103
N-[[2-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954695
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953102
(E)-3-(4-ethoxyphenyl)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]prop-2-enamide
CID 17227458

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide (CID 4926917) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide is CCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
The InChIKey is RKAWETPHCCKYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-2-29-20-14-8-6-12-18(20)21(27)25-23(30)24-19-13-7-5-11-17(19)22(28)26-15-9-3-4-10-16-26/h5-8,11-14H,2-4,9-10,15-16H2,1H3,(H2,24,25,27,30).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide has a molecular weight of 425.55 g/mol, XLogP of 4.23, 5 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-ethoxybenzamide is sourced from PubChem (CID 4926917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).