N-(azepane-1-carbothioyl)-3-nitrobenzamide

C14H17N3O3S — CID 916838

IUPACN-(azepane-1-carbothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c18-13(11-6-5-7-12(10-11)17(19)20)15-14(21)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,15,18,21)
InChIKeyJGQBXYQUZSINKB-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.49
Rot. Bonds2

About N-(azepane-1-carbothioyl)-3-nitrobenzamide

N-(azepane-1-carbothioyl)-3-nitrobenzamide (PubChem CID 916838) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-3-nitrobenzamide
PubChem CID916838
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC NameN-(azepane-1-carbothioyl)-3-nitrobenzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O3S/c18-13(11-6-5-7-12(10-11)17(19)20)15-14(21)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,15,18,21)
InChIKeyJGQBXYQUZSINKB-UHFFFAOYSA-N
XLogP2.49
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-nitro-N-(1-pyrrolidinylcarbonothioyl)benzamide
CID 805432
N-[(4-methyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 886330
N-[(2-ethyl-1-piperidinyl)carbonothioyl]-3-nitrobenzamide
CID 2908637
N-(cyclohexylcarbamothioyl)-2-nitrobenzamide
CID 969146
N-(4-methylpiperazine-1-carbothioyl)-3-nitrobenzamide
CID 974370
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 3313257
N-[(2-ethyl-1-piperidinyl)-sulfanylidenemethyl]-4-nitrobenzamide
CID 2908341
N-[(2,6-dimethyl-4-morpholinyl)carbonothioyl]-3-nitrobenzamide
CID 2908989
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-benzoyl)-thiourea
CID 3072949
N-(3-fluorophenyl)-N'-(3-nitrobenzoyl)thiourea
CID 4644221
N-(2-(2-(benzyl(methyl)amino)ethoxy)ethylcarbamothioyl)-3-nitrobenzamide
CID 9888147
1-(3-Nitrobenzoyl)urea
CID 248911

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-3-nitrobenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-3-nitrobenzamide (CID 916838) is N-(azepane-1-carbothioyl)-3-nitrobenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-3-nitrobenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-3-nitrobenzamide is O=C(NC(=S)N1CCCCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(azepane-1-carbothioyl)-3-nitrobenzamide?
The InChIKey is JGQBXYQUZSINKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c18-13(11-6-5-7-12(10-11)17(19)20)15-14(21)16-8-3-1-2-4-9-16/h5-7,10H,1-4,8-9H2,(H,15,18,21).
What are the key properties of N-(azepane-1-carbothioyl)-3-nitrobenzamide?
N-(azepane-1-carbothioyl)-3-nitrobenzamide has a molecular weight of 307.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-3-nitrobenzamide is sourced from PubChem (CID 916838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).