N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide

C22H26N2O2S — CID 4956874

IUPACN-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c25-21(23-22(27)24-15-6-1-2-7-16-24)19-10-12-20(13-11-19)26-17-14-18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,27)
InChIKeyQNLADFYYWPOIND-UHFFFAOYSA-N
MW382.53 g/mol
LogP4.20
Rot. Bonds5

About N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide

N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide (PubChem CID 4956874) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide.

Molecular Properties

Compound NameN-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
PubChem CID4956874
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC NameN-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide
SMILESO=C(NC(=S)N1CCCCCC1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C22H26N2O2S/c25-21(23-22(27)24-15-6-1-2-7-16-24)19-10-12-20(13-11-19)26-17-14-18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,27)
InChIKeyQNLADFYYWPOIND-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(azepane-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953016
2-(2-phenylethoxy)-N-(piperidine-1-carbothioyl)benzamide
CID 19628412
N-(azepane-1-carbothioyl)-4-heptoxybenzamide
CID 4950908
N-(azepane-1-carbothioyl)-4-(3-methylbutoxy)benzamide
CID 4949027
2-(2-phenylethoxy)-N-(pyrrolidine-1-carbothioyl)benzamide
CID 19628425
4-ethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 4948914
4-phenyl-N-(piperidine-1-carbothioyl)benzamide
CID 932770
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenylethoxy)benzamide
CID 17174821
N-(phenylcarbamothioyl)-4-(2-phenylethoxy)benzamide
CID 4956814
4-methoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 833404
4-phenoxy-N-(piperidine-1-carbothioyl)butanamide
CID 19188329
ethyl 1-[[4-(2-phenoxyethoxy)benzoyl]carbamothioyl]piperidine-4-carboxylate
CID 17231062

Frequently Asked Questions

What is the IUPAC name of N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide?
The IUPAC name of N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide (CID 4956874) is N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide.
What is the SMILES notation for N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide?
The canonical SMILES for N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide is O=C(NC(=S)N1CCCCCC1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide?
The InChIKey is QNLADFYYWPOIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2S/c25-21(23-22(27)24-15-6-1-2-7-16-24)19-10-12-20(13-11-19)26-17-14-18-8-4-3-5-9-18/h3-5,8-13H,1-2,6-7,14-17H2,(H,23,25,27).
What are the key properties of N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide?
N-(azepane-1-carbothioyl)-4-(2-phenylethoxy)benzamide has a molecular weight of 382.53 g/mol, XLogP of 4.20, 5 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-(2-phenylethoxy)benzamide is sourced from PubChem (CID 4956874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).