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

C24H29N3O3S — CID 4948823

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C24H29N3O3S/c1-2-17-30-21-14-8-6-12-19(21)22(28)26-24(31)25-20-13-7-5-11-18(20)23(29)27-15-9-3-4-10-16-27/h5-8,11-14H,2-4,9-10,15-17H2,1H3,(H2,25,26,28,31)
InChIKeyOHMQCAMOEKQVDR-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.62
Rot. Bonds6

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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide (PubChem CID 4948823) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
PubChem CID4948823
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
SMILESCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C24H29N3O3S/c1-2-17-30-21-14-8-6-12-19(21)22(28)26-24(31)25-20-13-7-5-11-18(20)23(29)27-15-9-3-4-10-16-27/h5-8,11-14H,2-4,9-10,15-17H2,1H3,(H2,25,26,28,31)
InChIKeyOHMQCAMOEKQVDR-UHFFFAOYSA-N
XLogP4.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.62
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-hexoxybenzamide
CID 4942705
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenylethoxy)benzamide
CID 19628496
2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17355401
N-cyclohexyl-2-[(2-propoxybenzoyl)carbamothioylamino]benzamide
CID 4948735
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
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4957725
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 4938956
2-chloro-N-[[(2-propoxybenzoyl)amino]carbamothioyl]benzamide
CID 4931749

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide (CID 4948823) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide is CCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide?
The InChIKey is OHMQCAMOEKQVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-2-17-30-21-14-8-6-12-19(21)22(28)26-24(31)25-20-13-7-5-11-18(20)23(29)27-15-9-3-4-10-16-27/h5-8,11-14H,2-4,9-10,15-17H2,1H3,(H2,25,26,28,31).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide has a molecular weight of 439.58 g/mol, XLogP of 4.62, 6 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-propoxybenzamide is sourced from PubChem (CID 4948823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).