4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide

C13H18N2OS2 — CID 43290506

IUPAC4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCSCC2)cc1
InChIInChI=1S/C13H18N2OS2/c14-13(17)11-1-3-12(4-2-11)16-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2,(H2,14,17)
InChIKeyPLYIQKCJAJBDEB-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.75
Rot. Bonds5

About 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide

4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide (PubChem CID 43290506) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
PubChem CID43290506
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide
SMILESNC(=S)c1ccc(OCCN2CCSCC2)cc1
InChIInChI=1S/C13H18N2OS2/c14-13(17)11-1-3-12(4-2-11)16-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2,(H2,14,17)
InChIKeyPLYIQKCJAJBDEB-UHFFFAOYSA-N
XLogP1.75
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.75
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
4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 61441389
4-[2-(4-acetylpiperazin-1-yl)ethoxy]benzenecarbothioamide
CID 43290386
4-[2-(5-oxo-1,4-diazepan-1-yl)ethoxy]benzenecarbothioamide
CID 63003583
4-carbamothioyl-N-(2-thiomorpholin-4-ylethyl)benzamide
CID 106325595
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
4-[2-(3-methyl-2-oxoimidazolidin-1-yl)ethoxy]benzenecarbothioamide
CID 62489959
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
4-[3-(4-iodophenoxy)propyl]thiomorpholine
CID 129115433
3-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethoxy]benzenecarbothioamide
CID 107455208
4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethoxy]benzenecarbothioamide
CID 61407004
4-(2-morpholin-4-ylethoxy)benzamide
CID 35813066

Frequently Asked Questions

What is the IUPAC name of 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide?
The IUPAC name of 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide (CID 43290506) is 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide.
What is the SMILES notation for 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide?
The canonical SMILES for 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide is NC(=S)c1ccc(OCCN2CCSCC2)cc1.
What is the InChIKey of 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide?
The InChIKey is PLYIQKCJAJBDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c14-13(17)11-1-3-12(4-2-11)16-8-5-15-6-9-18-10-7-15/h1-4H,5-10H2,(H2,14,17).
What are the key properties of 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide?
4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide has a molecular weight of 282.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiomorpholin-4-ylethoxy)benzenecarbothioamide is sourced from PubChem (CID 43290506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).