N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

C25H31N3O3S — CID 26159935

IUPACN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-10-19(11-13-22)23(29)27-25(32)26-21-9-7-8-20(16-21)24(30)28-14-5-3-4-6-15-28/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H2,26,27,29,32)
InChIKeyLAHHSMGDGBZVLO-UHFFFAOYSA-N
MW453.61 g/mol
LogP4.86
Rot. Bonds6

About N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide

N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (PubChem CID 26159935) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.

Molecular Properties

Compound NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
PubChem CID26159935
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC NameN-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
SMILESCC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1
InChIInChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-10-19(11-13-22)23(29)27-25(32)26-21-9-7-8-20(16-21)24(30)28-14-5-3-4-6-15-28/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H2,26,27,29,32)
InChIKeyLAHHSMGDGBZVLO-UHFFFAOYSA-N
XLogP4.86
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide 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-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 26159993
4-(2-methylpropoxy)-N-[[2-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 4937538
4-ethoxy-N-[[3-(morpholine-4-carbonyl)phenyl]carbamothioyl]benzamide
CID 17205854
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998
N-butyl-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 17197257
N-[3-(azepane-1-carbonyl)phenyl]-4-butoxybenzamide
CID 26159451
N-[(4-benzamidophenyl)carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17235735
4-(2-phenoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168120
N-(3-chloro-4-fluorophenyl)-3-[[4-(2-methylpropoxy)benzoyl]carbamothioylamino]benzamide
CID 26167333
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
2-[3-(2-methylpropoxy)anilino]-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 54823197

Frequently Asked Questions

What is the IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The IUPAC name of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide (CID 26159935) is N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide.
What is the SMILES notation for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The canonical SMILES for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is CC(C)COc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)N3CCCCCC3)c2)cc1.
What is the InChIKey of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
The InChIKey is LAHHSMGDGBZVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-18(2)17-31-22-12-10-19(11-13-22)23(29)27-25(32)26-21-9-7-8-20(16-21)24(30)28-14-5-3-4-6-15-28/h7-13,16,18H,3-6,14-15,17H2,1-2H3,(H2,26,27,29,32).
What are the key properties of N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide?
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide has a molecular weight of 453.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide is sourced from PubChem (CID 26159935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).