3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide

C15H18N2O3S — CID 43447696

IUPAC3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2C(=O)CCCCC2=O)c1
InChIInChI=1S/C15H18N2O3S/c16-15(21)11-4-3-5-12(10-11)20-9-8-17-13(18)6-1-2-7-14(17)19/h3-5,10H,1-2,6-9H2,(H2,16,21)
InChIKeyWLESWIDUQNYEQP-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.63
Rot. Bonds5

About 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide

3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide (PubChem CID 43447696) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
PubChem CID43447696
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2C(=O)CCCCC2=O)c1
InChIInChI=1S/C15H18N2O3S/c16-15(21)11-4-3-5-12(10-11)20-9-8-17-13(18)6-1-2-7-14(17)19/h3-5,10H,1-2,6-9H2,(H2,16,21)
InChIKeyWLESWIDUQNYEQP-UHFFFAOYSA-N
XLogP1.63
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
CID 43290924
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
2-[4-[2-(2,6-dioxopiperidin-1-yl)ethoxy]phenyl]ethanethioamide
CID 43447714
3-[3-(4-oxo-1-pyridinyl)propoxy]benzenecarbothioamide
CID 62880169
3-[3-(3,5-dioxopiperazin-1-yl)propoxy]benzenecarbothioamide
CID 66085276
1-[2-[4-(aminomethyl)phenoxy]ethyl]azepane-2,7-dione
CID 43447525
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
3-(2-ethylsulfonylethoxy)benzenecarbothioamide
CID 43807796

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide (CID 43447696) is 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCN2C(=O)CCCCC2=O)c1.
What is the InChIKey of 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide?
The InChIKey is WLESWIDUQNYEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c16-15(21)11-4-3-5-12(10-11)20-9-8-17-13(18)6-1-2-7-14(17)19/h3-5,10H,1-2,6-9H2,(H2,16,21).
What are the key properties of 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide?
3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide has a molecular weight of 306.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,7-dioxoazepan-1-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 43447696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).