N-[3-(azepane-1-carbothioylamino)phenyl]acetamide

C15H21N3OS — CID 43414200

IUPACN-[3-(azepane-1-carbothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)N2CCCCCC2)c1
InChIInChI=1S/C15H21N3OS/c1-12(19)16-13-7-6-8-14(11-13)17-15(20)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyAVVDILTWXAWDLP-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.22
Rot. Bonds2

About N-[3-(azepane-1-carbothioylamino)phenyl]acetamide

N-[3-(azepane-1-carbothioylamino)phenyl]acetamide (PubChem CID 43414200) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[3-(azepane-1-carbothioylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-(azepane-1-carbothioylamino)phenyl]acetamide
PubChem CID43414200
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[3-(azepane-1-carbothioylamino)phenyl]acetamide
SMILESCC(=O)Nc1cccc(NC(=S)N2CCCCCC2)c1
InChIInChI=1S/C15H21N3OS/c1-12(19)16-13-7-6-8-14(11-13)17-15(20)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10H2,1H3,(H,16,19)(H,17,20)
InChIKeyAVVDILTWXAWDLP-UHFFFAOYSA-N
XLogP3.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(azepane-1-carbonyl)-N-(3-bromophenyl)piperidine-1-carbothioamide
CID 9237940
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
3-N-(3-acetamidophenyl)-1-N-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 55817615
N-(3-acetamidophenyl)cyclobutanecarboxamide
CID 2666370
N-[3-[[3-(azepan-1-yl)-3-oxopropyl]sulfonylamino]phenyl]acetamide
CID 110416843
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
N-[3-[[6-(azepane-1-carbonyl)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112847815
N-[3-[[6-(azepane-1-carbonyl)pyrimidin-4-yl]amino]phenyl]acetamide
CID 109355648
[2-(azocan-1-yl)-2-oxoethyl] 3-acetamidobenzoate
CID 17397284

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepane-1-carbothioylamino)phenyl]acetamide?
The IUPAC name of N-[3-(azepane-1-carbothioylamino)phenyl]acetamide (CID 43414200) is N-[3-(azepane-1-carbothioylamino)phenyl]acetamide.
What is the SMILES notation for N-[3-(azepane-1-carbothioylamino)phenyl]acetamide?
The canonical SMILES for N-[3-(azepane-1-carbothioylamino)phenyl]acetamide is CC(=O)Nc1cccc(NC(=S)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepane-1-carbothioylamino)phenyl]acetamide?
The InChIKey is AVVDILTWXAWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(19)16-13-7-6-8-14(11-13)17-15(20)18-9-4-2-3-5-10-18/h6-8,11H,2-5,9-10H2,1H3,(H,16,19)(H,17,20).
What are the key properties of N-[3-(azepane-1-carbothioylamino)phenyl]acetamide?
N-[3-(azepane-1-carbothioylamino)phenyl]acetamide has a molecular weight of 291.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepane-1-carbothioylamino)phenyl]acetamide is sourced from PubChem (CID 43414200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).