N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide

C14H20ClN3OS — CID 111820434

IUPACN'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide
SMILESCC(C/N=C(\N)N1CCSCC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c1-11(19-13-4-2-12(15)3-5-13)10-17-14(16)18-6-8-20-9-7-18/h2-5,11H,6-10H2,1H3,(H2,16,17)
InChIKeyHVSKEUUDESHIAS-UHFFFAOYSA-N
MW313.85 g/mol
LogP2.47
Rot. Bonds4

About N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide

N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide (PubChem CID 111820434) has the molecular formula C14H20ClN3OS and a molecular weight of 313.85 g/mol. Its IUPAC name is N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide
PubChem CID111820434
Molecular FormulaC14H20ClN3OS
Molecular Weight313.85 g/mol
Exact Mass313.10
IUPAC NameN'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide
SMILESCC(C/N=C(\N)N1CCSCC1)Oc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3OS/c1-11(19-13-4-2-12(15)3-5-13)10-17-14(16)18-6-8-20-9-7-18/h2-5,11H,6-10H2,1H3,(H2,16,17)
InChIKeyHVSKEUUDESHIAS-UHFFFAOYSA-N
XLogP2.47
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 52.47
H-Bond Donors ≤ 51
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

N'-[2-(2-fluorophenoxy)propyl]thiomorpholine-4-carboximidamide
CID 111820650
N'-[(2S)-2-(4-chlorophenoxy)propyl]-2-methylmorpholine-4-carboximidamide
CID 120662236
N'-(2-phenoxypropyl)morpholine-4-carboximidamide
CID 111801506
N'-[2-(4-fluorophenoxy)propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111465592
N'-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111027333
N'-[2-(4-fluorophenoxy)propyl]-4-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 111820342
N'-(2-methoxy-2-phenylethyl)thiomorpholine-4-carboximidamide
CID 111043624
N'-[2-(4-fluorophenoxy)propyl]-3-methylpiperidine-1-carboximidamide
CID 111820282
N'-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]thiomorpholine-4-carboximidamide
CID 111027734
N'-[(4-chloro-2-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111806792
N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806309
2-[2-(4-chlorophenoxy)propyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111820455

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide (CID 111820434) is N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide is CC(C/N=C(\N)N1CCSCC1)Oc1ccc(Cl)cc1.
What is the InChIKey of N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide?
The InChIKey is HVSKEUUDESHIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3OS/c1-11(19-13-4-2-12(15)3-5-13)10-17-14(16)18-6-8-20-9-7-18/h2-5,11H,6-10H2,1H3,(H2,16,17).
What are the key properties of N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide?
N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide has a molecular weight of 313.85 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenoxy)propyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111820434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).