3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide

C14H20N2O2S — CID 62988863

IUPAC3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CCCOCC2)c1
InChIInChI=1S/C14H20N2O2S/c15-14(19)12-3-1-4-13(11-12)18-10-7-16-5-2-8-17-9-6-16/h1,3-4,11H,2,5-10H2,(H2,15,19)
InChIKeyMLMFFSQMCNTTAU-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.42
Rot. Bonds5

About 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide

3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide (PubChem CID 62988863) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
PubChem CID62988863
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1cccc(OCCN2CCCOCC2)c1
InChIInChI=1S/C14H20N2O2S/c15-14(19)12-3-1-4-13(11-12)18-10-7-16-5-2-8-17-9-6-16/h1,3-4,11H,2,5-10H2,(H2,15,19)
InChIKeyMLMFFSQMCNTTAU-UHFFFAOYSA-N
XLogP1.42
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 61419716
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
3-[2-(4,4-dimethylazepan-1-yl)ethoxy]benzenecarbothioamide
CID 65281532
3-[2-(4-ethylpiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 61421199
(NE)-N-[1-[3-(2-morpholin-4-ylethoxy)phenyl]ethylidene]hydroxylamine
CID 43186630
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 55153706
3-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarbothioamide
CID 102958115
4-[2-(3-carbamothioylphenoxy)ethyl]morpholine-3-carboxamide
CID 83098097
3-[2-(3,5-dioxopiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 66084099
3-[2-(3,5-dioxomorpholin-4-yl)ethoxy]benzenecarbothioamide
CID 61313300
[3-(2-morpholin-4-ylethoxy)phenyl]methanol
CID 7164622
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide (CID 62988863) is 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide is NC(=S)c1cccc(OCCN2CCCOCC2)c1.
What is the InChIKey of 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The InChIKey is MLMFFSQMCNTTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-14(19)12-3-1-4-13(11-12)18-10-7-16-5-2-8-17-9-6-16/h1,3-4,11H,2,5-10H2,(H2,15,19).
What are the key properties of 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide has a molecular weight of 280.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 62988863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).