N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide

C17H28N4S — CID 111047572

IUPACN'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCC(C)N(C)Cc1ccccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C17H28N4S/c1-14(2)20(3)13-16-7-5-4-6-15(16)12-19-17(18)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19)
InChIKeyCWJFHWCDKRDKCB-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.39
Rot. Bonds5

About N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide

N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 111047572) has the molecular formula C17H28N4S and a molecular weight of 320.51 g/mol. Its IUPAC name is N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID111047572
Molecular FormulaC17H28N4S
Molecular Weight320.51 g/mol
Exact Mass320.20
IUPAC NameN'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESCC(C)N(C)Cc1ccccc1C/N=C(\N)N1CCSCC1
InChIInChI=1S/C17H28N4S/c1-14(2)20(3)13-16-7-5-4-6-15(16)12-19-17(18)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19)
InChIKeyCWJFHWCDKRDKCB-UHFFFAOYSA-N
XLogP2.39
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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'-[(2-ethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111817688
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110893248
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-4-methylpiperidine-1-carboximidamide
CID 110919433
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
N'-[[2-(imidazol-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117813
N'-[2-(dimethylamino)-3-phenylpropyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111029283
N'-[(2,4-dimethylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111051638
N'-[(2-methyl-4-sulfamoylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 120581686
N'-[[4-(diethylaminomethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111036128
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111047580
N'-(pyrazolo[1,5-a]pyridin-3-ylmethyl)thiomorpholine-4-carboximidamide
CID 120973193
N'-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077954

Frequently Asked Questions

What is the IUPAC name of N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide (CID 111047572) is N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide is CC(C)N(C)Cc1ccccc1C/N=C(\N)N1CCSCC1.
What is the InChIKey of N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is CWJFHWCDKRDKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4S/c1-14(2)20(3)13-16-7-5-4-6-15(16)12-19-17(18)21-8-10-22-11-9-21/h4-7,14H,8-13H2,1-3H3,(H2,18,19).
What are the key properties of N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 320.51 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111047572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).