N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

C17H28N4S — CID 111036128

IUPACN'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C17H28N4S/c1-3-20(4-2)14-16-7-5-15(6-8-16)13-19-17(18)21-9-11-22-12-10-21/h5-8H,3-4,9-14H2,1-2H3,(H2,18,19)
InChIKeyKKOUEAPBPABGSB-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.39
Rot. Bonds6

About N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide

N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 111036128) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID111036128
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC NameN'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCCN(CC)Cc1ccc(C/N=C(\N)N2CCSCC2)cc1
InChIInChI=1S/C17H28N4S/c1-3-20(4-2)14-16-7-5-15(6-8-16)13-19-17(18)21-9-11-22-12-10-21/h5-8H,3-4,9-14H2,1-2H3,(H2,18,19)
InChIKeyKKOUEAPBPABGSB-UHFFFAOYSA-N
XLogP2.39
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.39
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'-[[4-(diethylaminomethyl)phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111036077
N'-[(4-methylsulfanylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 119120285
N'-[[6-(diethylamino)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 111048972
N'-[[3-(diethylaminomethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111051112
N'-[[4-(methanesulfonamido)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 119118332
N'-[2-(diethylamino)ethyl]thiomorpholine-4-carboximidamide
CID 111022719
N'-[(4-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111063137
N'-[(4-fluoro-3-methylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111038549
N'-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111047033
N'-[(3-ethoxy-4-methoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111809132
N'-[[4-(dimethylamino)-3-fluorophenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111087424
N'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide (CID 111036128) is N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is CCN(CC)Cc1ccc(C/N=C(\N)N2CCSCC2)cc1.
What is the InChIKey of N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is KKOUEAPBPABGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-3-20(4-2)14-16-7-5-15(6-8-16)13-19-17(18)21-9-11-22-12-10-21/h5-8H,3-4,9-14H2,1-2H3,(H2,18,19).
What are the key properties of N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 320.51 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111036128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).