N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide

C17H27N3OS — CID 111049744

IUPACN'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCCCOc1ccc(CC/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C17H27N3OS/c1-2-3-12-21-16-6-4-15(5-7-16)8-9-19-17(18)20-10-13-22-14-11-20/h4-7H,2-3,8-14H2,1H3,(H2,18,19)
InChIKeyLTMHPQQLIBIPRM-UHFFFAOYSA-N
MW321.49 g/mol
LogP2.77
Rot. Bonds7

About N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide

N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide (PubChem CID 111049744) has the molecular formula C17H27N3OS and a molecular weight of 321.49 g/mol. Its IUPAC name is N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
PubChem CID111049744
Molecular FormulaC17H27N3OS
Molecular Weight321.49 g/mol
Exact Mass321.19
IUPAC NameN'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
SMILESCCCCOc1ccc(CC/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C17H27N3OS/c1-2-3-12-21-16-6-4-15(5-7-16)8-9-19-17(18)20-10-13-22-14-11-20/h4-7H,2-3,8-14H2,1H3,(H2,18,19)
InChIKeyLTMHPQQLIBIPRM-UHFFFAOYSA-N
XLogP2.77
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[4-(2-methylpropoxy)phenyl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806309
N'-[2-(4-methylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111814110
2-[2-(4-pentoxyphenyl)ethyl]guanidine
CID 161155288
N'-[2-(2,5-dimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111044480
N'-[(6-propoxy-3-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 111804494
N'-[3-(4-methoxyphenyl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111818403
4-(4-butoxyphenyl)thiomorpholine
CID 69160292
N'-[4-(4-methylphenoxy)butyl]piperidine-1-carboximidamide
CID 111060823
N'-[2-(2,4,6-trimethoxyphenyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111806545
N'-(5-methoxypentyl)thiomorpholine-4-carboximidamide
CID 111087620
N'-[2-(2,4,6-trimethylphenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111060663
N'-[2-(2,4-difluorophenyl)ethyl]thiomorpholine-4-carboximidamide
CID 111801624

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide (CID 111049744) is N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide is CCCCOc1ccc(CC/N=C(\N)N2CCSCC2)cc1.
What is the InChIKey of N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is LTMHPQQLIBIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS/c1-2-3-12-21-16-6-4-15(5-7-16)8-9-19-17(18)20-10-13-22-14-11-20/h4-7H,2-3,8-14H2,1H3,(H2,18,19).
What are the key properties of N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide?
N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 321.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-butoxyphenyl)ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111049744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).