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

C14H20N2O2S — CID 55153706

IUPAC2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCN1CCCOCC1
InChIInChI=1S/C14H20N2O2S/c15-14(19)12-4-1-2-5-13(12)18-11-8-16-6-3-9-17-10-7-16/h1-2,4-5H,3,6-11H2,(H2,15,19)
InChIKeyZDFKHBJQTYYAJL-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.42
Rot. Bonds5

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

2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide (PubChem CID 55153706) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
PubChem CID55153706
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
SMILESNC(=S)c1ccccc1OCCN1CCCOCC1
InChIInChI=1S/C14H20N2O2S/c15-14(19)12-4-1-2-5-13(12)18-11-8-16-6-3-9-17-10-7-16/h1-2,4-5H,3,6-11H2,(H2,15,19)
InChIKeyZDFKHBJQTYYAJL-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

2-[2-(azocan-1-yl)ethoxy]benzenecarbothioamide
CID 43290517
2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
3-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide
CID 62988863
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
2-[3-(4-ethylpiperazin-1-yl)propoxy]benzenecarbothioamide
CID 43290468
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzenecarbothioamide
CID 22687601
2-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]benzenecarbothioamide
CID 63164009
2-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]benzenecarbothioamide
CID 43290553
ethane;4-[2-(2-methylphenoxy)ethyl]morpholine
CID 144752549
1,2-bis[2-[2-(azocan-1-yl)ethoxy]phenyl]ethane-1,2-dione
CID 21486308
3-(2-morpholin-4-ylethoxy)benzene-1,2-diamine
CID 91269103
2-[2-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 107713272

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide (CID 55153706) is 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide is NC(=S)c1ccccc1OCCN1CCCOCC1.
What is the InChIKey of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
The InChIKey is ZDFKHBJQTYYAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c15-14(19)12-4-1-2-5-13(12)18-11-8-16-6-3-9-17-10-7-16/h1-2,4-5H,3,6-11H2,(H2,15,19).
What are the key properties of 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide?
2-[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 2-[2-(1,4-oxazepan-4-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 55153706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).