N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide

C21H21Cl2N3O2S — CID 4937958

IUPACN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2S/c22-14-9-10-15(17(23)13-14)19(27)25-21(29)24-18-8-4-3-7-16(18)20(28)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,24,25,27,29)
InChIKeyLLODJEPIPUCNFK-UHFFFAOYSA-N
MW450.39 g/mol
LogP5.14
Rot. Bonds3

About N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide

N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide (PubChem CID 4937958) has the molecular formula C21H21Cl2N3O2S and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
PubChem CID4937958
Molecular FormulaC21H21Cl2N3O2S
Molecular Weight450.39 g/mol
Exact Mass449.07
IUPAC NameN-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide
SMILESO=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl2N3O2S/c22-14-9-10-15(17(23)13-14)19(27)25-21(29)24-18-8-4-3-7-16(18)20(28)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,24,25,27,29)
InChIKeyLLODJEPIPUCNFK-UHFFFAOYSA-N
XLogP5.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide 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

3,5-dichloro-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17133828
N-[2-(azepane-1-carbonyl)phenyl]-2-chlorobenzamide
CID 2985638
2-(4-chlorophenyl)-N-[[2-(piperidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 4937041
1-(2-chlorophenyl)-3-[(2,4-dichlorobenzoyl)amino]thiourea
CID 13329340
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 4937991
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-ethoxybenzamide
CID 4926917
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 4938046
2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
2-chloro-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]benzamide
CID 4942210
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-propoxybenzamide
CID 4948823
2,4-dichloro-N-[[4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43913835
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002

Frequently Asked Questions

What is the IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The IUPAC name of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide (CID 4937958) is N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide is O=C(NC(=S)Nc1ccccc1C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
The InChIKey is LLODJEPIPUCNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2S/c22-14-9-10-15(17(23)13-14)19(27)25-21(29)24-18-8-4-3-7-16(18)20(28)26-11-5-1-2-6-12-26/h3-4,7-10,13H,1-2,5-6,11-12H2,(H2,24,25,27,29).
What are the key properties of N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide?
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide has a molecular weight of 450.39 g/mol, XLogP of 5.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4937958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).