4-(3-ethylmorpholin-4-yl)benzenecarbothioamide

C13H18N2OS — CID 43613424

IUPAC4-(3-ethylmorpholin-4-yl)benzenecarbothioamide
SMILESCCC1COCCN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-2-11-9-16-8-7-15(11)12-5-3-10(4-6-12)13(14)17/h3-6,11H,2,7-9H2,1H3,(H2,14,17)
InChIKeyDKCYUYAFMQGOQP-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.94
Rot. Bonds3

About 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide

4-(3-ethylmorpholin-4-yl)benzenecarbothioamide (PubChem CID 43613424) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-ethylmorpholin-4-yl)benzenecarbothioamide
PubChem CID43613424
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-(3-ethylmorpholin-4-yl)benzenecarbothioamide
SMILESCCC1COCCN1c1ccc(C(N)=S)cc1
InChIInChI=1S/C13H18N2OS/c1-2-11-9-16-8-7-15(11)12-5-3-10(4-6-12)13(14)17/h3-6,11H,2,7-9H2,1H3,(H2,14,17)
InChIKeyDKCYUYAFMQGOQP-UHFFFAOYSA-N
XLogP1.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-4-phenylmorpholine
CID 154695616
(1R)-1-[4-(3-ethylmorpholin-4-yl)phenyl]ethanol
CID 78939798
4-[4-(bromomethyl)phenyl]-3-ethylmorpholine
CID 107080615
4-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591050
4-morpholin-4-ylbenzenecarbothioamide
CID 2795360
2-[4-(4-acetylphenyl)morpholin-3-yl]acetic acid
CID 117009369
2-ethoxy-4-(3-ethylmorpholin-4-yl)aniline
CID 55234148
1-[5-(3-ethylmorpholin-4-yl)-2-pyridinyl]ethanamine
CID 83122399
4-(3-ethylmorpholin-4-yl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658211
4-(3-ethylmorpholin-4-yl)-2-propan-2-yloxyaniline
CID 83001872
1-[4-(3-ethylmorpholin-4-yl)-2-methylphenyl]butan-2-amine
CID 63785824
4-(2-ethyl-5-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 83227295

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide?
The IUPAC name of 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide (CID 43613424) is 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide?
The canonical SMILES for 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide is CCC1COCCN1c1ccc(C(N)=S)cc1.
What is the InChIKey of 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide?
The InChIKey is DKCYUYAFMQGOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-11-9-16-8-7-15(11)12-5-3-10(4-6-12)13(14)17/h3-6,11H,2,7-9H2,1H3,(H2,14,17).
What are the key properties of 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide?
4-(3-ethylmorpholin-4-yl)benzenecarbothioamide has a molecular weight of 250.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylmorpholin-4-yl)benzenecarbothioamide is sourced from PubChem (CID 43613424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).