4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide

C14H19N3O2S — CID 63003583

IUPAC4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCNC(=O)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c15-14(20)11-1-3-12(4-2-11)19-10-9-17-7-5-13(18)16-6-8-17/h1-4H,5-10H2,(H2,15,20)(H,16,18)
InChIKeyOSBNZSWJEXMBCY-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.52
Rot. Bonds5

About 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide

4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 63003583) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
PubChem CID63003583
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCNC(=O)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c15-14(20)11-1-3-12(4-2-11)19-10-9-17-7-5-13(18)16-6-8-17/h1-4H,5-10H2,(H2,15,20)(H,16,18)
InChIKeyOSBNZSWJEXMBCY-UHFFFAOYSA-N
XLogP0.52
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-(3-aminoprop-1-ynyl)phenoxy]ethyl]-1,4-diazepan-5-one
CID 63003451
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
CID 43290506
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 65366467
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[2-(3,6-dioxo-1H-pyridazin-2-yl)ethoxy]benzenecarbothioamide
CID 43290875

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide (CID 63003583) is 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccc(OCCN2CCNC(=O)CC2)cc1.
What is the InChIKey of 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is OSBNZSWJEXMBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c15-14(20)11-1-3-12(4-2-11)19-10-9-17-7-5-13(18)16-6-8-17/h1-4H,5-10H2,(H2,15,20)(H,16,18).
What are the key properties of 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide?
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 293.39 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 63003583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).