N-(azepane-1-carbothioyl)-4-heptoxybenzamide

C21H32N2O2S — CID 4950908

IUPACN-(azepane-1-carbothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-2-3-4-7-10-17-25-19-13-11-18(12-14-19)20(24)22-21(26)23-15-8-5-6-9-16-23/h11-14H,2-10,15-17H2,1H3,(H,22,24,26)
InChIKeyLUXHJPHIPBJFMK-UHFFFAOYSA-N
MW376.57 g/mol
LogP4.93
Rot. Bonds8

About N-(azepane-1-carbothioyl)-4-heptoxybenzamide

N-(azepane-1-carbothioyl)-4-heptoxybenzamide (PubChem CID 4950908) has the molecular formula C21H32N2O2S and a molecular weight of 376.57 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-heptoxybenzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-heptoxybenzamide
PubChem CID4950908
Molecular FormulaC21H32N2O2S
Molecular Weight376.57 g/mol
Exact Mass376.22
IUPAC NameN-(azepane-1-carbothioyl)-4-heptoxybenzamide
SMILESCCCCCCCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1
InChIInChI=1S/C21H32N2O2S/c1-2-3-4-7-10-17-25-19-13-11-18(12-14-19)20(24)22-21(26)23-15-8-5-6-9-16-23/h11-14H,2-10,15-17H2,1H3,(H,22,24,26)
InChIKeyLUXHJPHIPBJFMK-UHFFFAOYSA-N
XLogP4.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-heptoxy-N-(morpholine-4-carbothioyl)benzamide
CID 4950894
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
4-pentoxy-N-(4-phenylpiperazine-1-carbothioyl)benzamide
CID 17175938
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-pentoxybenzamide
CID 54788390
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
CID 4956874
4-butoxy-N-[4-(2-hydroxyethyl)piperazin-4-ium-1-carbothioyl]benzamide
CID 8714615
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
2-hexoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4942565
4-heptoxy-N-methylbenzamide
CID 3291691
4-hexoxy-N-[[(4-hexoxybenzoyl)amino]carbamothioyl]benzamide
CID 4934719

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-4-heptoxybenzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-heptoxybenzamide (CID 4950908) is N-(azepane-1-carbothioyl)-4-heptoxybenzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-heptoxybenzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-heptoxybenzamide is CCCCCCCOc1ccc(C(=O)NC(=S)N2CCCCCC2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-heptoxybenzamide?
The InChIKey is LUXHJPHIPBJFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2S/c1-2-3-4-7-10-17-25-19-13-11-18(12-14-19)20(24)22-21(26)23-15-8-5-6-9-16-23/h11-14H,2-10,15-17H2,1H3,(H,22,24,26).
What are the key properties of N-(azepane-1-carbothioyl)-4-heptoxybenzamide?
N-(azepane-1-carbothioyl)-4-heptoxybenzamide has a molecular weight of 376.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepane-1-carbothioyl)-4-heptoxybenzamide is sourced from PubChem (CID 4950908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).