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

C27H35N3O3S — CID 4942705

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C27H35N3O3S/c1-2-3-4-13-20-33-24-17-10-8-15-22(24)25(31)29-27(34)28-23-16-9-7-14-21(23)26(32)30-18-11-5-6-12-19-30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H2,28,29,31,34)
InChIKeyDNZAVJSBCFWONV-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.79
Rot. Bonds9

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

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide (PubChem CID 4942705) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
PubChem CID4942705
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide
SMILESCCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C27H35N3O3S/c1-2-3-4-13-20-33-24-17-10-8-15-22(24)25(31)29-27(34)28-23-16-9-7-14-21(23)26(32)30-18-11-5-6-12-19-30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H2,28,29,31,34)
InChIKeyDNZAVJSBCFWONV-UHFFFAOYSA-N
XLogP5.79
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-phenylethoxy)benzamide
CID 19628496
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789040
N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]heptanamide
CID 54789366
N-[(2-bromophenyl)carbamothioyl]-2-hexoxybenzamide
CID 4942609
2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17355401
2-hexoxy-N-[(2-propan-2-ylphenyl)carbamothioyl]benzamide
CID 17094055
2-hexoxy-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167542
N-[4-(azepane-1-carbonyl)phenyl]-2-hexoxybenzamide
CID 17199073
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-5-bromo-2-(3-methylbutoxy)benzamide
CID 17351103

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide (CID 4942705) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide is CCCCCCOc1ccccc1C(=O)NC(=S)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
The InChIKey is DNZAVJSBCFWONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-2-3-4-13-20-33-24-17-10-8-15-22(24)25(31)29-27(34)28-23-16-9-7-14-21(23)26(32)30-18-11-5-6-12-19-30/h7-10,14-17H,2-6,11-13,18-20H2,1H3,(H2,28,29,31,34).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-hexoxybenzamide has a molecular weight of 481.66 g/mol, XLogP of 5.79, 9 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-hexoxybenzamide is sourced from PubChem (CID 4942705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).