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

C21H22N4O4S — CID 17199291

IUPACN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4S/c26-19(17-7-3-4-8-18(17)25(28)29)23-21(30)22-16-11-9-15(10-12-16)20(27)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-14H2,(H2,22,23,26,30)
InChIKeyJYEXCUYQWMKKJY-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.74
Rot. Bonds4

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

N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide (PubChem CID 17199291) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
PubChem CID17199291
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide
SMILESO=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O4S/c26-19(17-7-3-4-8-18(17)25(28)29)23-21(30)22-16-11-9-15(10-12-16)20(27)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-14H2,(H2,22,23,26,30)
InChIKeyJYEXCUYQWMKKJY-UHFFFAOYSA-N
XLogP3.74
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17196594
N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2-nitrobenzamide
CID 17334336
2-methoxy-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168076
N-[[[4-(cyclohexanecarbonylamino)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 3484479
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 17199366
2-(2-ethoxyethoxy)-N-[[4-(piperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26168152
N-[[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17317802
2-chloro-N-[[4-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 17179770
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 3425703
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580

Frequently Asked Questions

What is the IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The IUPAC name of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide (CID 17199291) is N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide.
What is the SMILES notation for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The canonical SMILES for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide is O=C(NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide?
The InChIKey is JYEXCUYQWMKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-19(17-7-3-4-8-18(17)25(28)29)23-21(30)22-16-11-9-15(10-12-16)20(27)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-14H2,(H2,22,23,26,30).
What are the key properties of N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide?
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide has a molecular weight of 426.50 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-nitrobenzamide is sourced from PubChem (CID 17199291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).