ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide

C13H19BrN2OS — CID 18558755

IUPACethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide
SMILESBr.CCS/C(=N\c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS.BrH/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3;1H/b14-13-;
InChIKeyVJEDACMPKXDOAO-HPWRNOGASA-N
MW331.28 g/mol
LogP3.34
Rot. Bonds2

About ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide

ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide (PubChem CID 18558755) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide.

Molecular Properties

Compound Nameethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide
PubChem CID18558755
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Nameethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide
SMILESBr.CCS/C(=N\c1ccccc1)N1CCOCC1
InChIInChI=1S/C13H18N2OS.BrH/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3;1H/b14-13-;
InChIKeyVJEDACMPKXDOAO-HPWRNOGASA-N
XLogP3.34
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 15945177
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CID 3043420
N'-phenylmorpholine-4-carboximidamide
CID 4183808
(E)-N-[(ethylthio)morpholinomethylene]aniline
CID 829622
(2Z)-3-Methyl-N-phenyl-1,3-thiazinan-2-imine
CID 12830067
Methanimine, 1-(4-morpholino), N-phenyl
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5-morpholin-4-yl-N-phenyl-1,2,4-dithiazol-3-imine;perchloric acid
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(Z)-1-(4-methyl-3-morpholino-2-(phenylimino)-2,3-dihydrothiazol-5-yl)ethanone
CID 7294985
(Z)-(p-chlorophenyl)(4-methyl-3-morpholino-2,3-dihydro-1,3-thiazol-2-ylidene)amine
CID 8669894
(NE)-N-(dimethylaminomethylidene)-N'-phenylmorpholine-4-carboximidamide
CID 10400392
(NE)-N-[1-(dimethylamino)ethylidene]-N'-phenylmorpholine-4-carboximidamide
CID 10446042
2-(Dimethylamino)ethyl N-phenyl-1-piperidinecarbimidothioate
CID 376071

Frequently Asked Questions

What is the IUPAC name of ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide?
The IUPAC name of ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide (CID 18558755) is ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide.
What is the SMILES notation for ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide?
The canonical SMILES for ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide is Br.CCS/C(=N\c1ccccc1)N1CCOCC1.
What is the InChIKey of ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide?
The InChIKey is VJEDACMPKXDOAO-HPWRNOGASA-N. The full InChI is InChI=1S/C13H18N2OS.BrH/c1-2-17-13(15-8-10-16-11-9-15)14-12-6-4-3-5-7-12;/h3-7H,2,8-11H2,1H3;1H/b14-13-;.
What are the key properties of ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide?
ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide has a molecular weight of 331.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-phenylmorpholine-4-carboximidothioate;hydrobromide is sourced from PubChem (CID 18558755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).