N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide

C17H26N4S — CID 110934083

IUPACN'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)N1CCCC1
InChIInChI=1S/C17H26N4S/c1-18-17(21-8-2-3-9-21)19-14-15-4-6-16(7-5-15)20-10-12-22-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,18,19)
InChIKeyPGWMXGZJWXMHFB-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.41
Rot. Bonds3

About N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide

N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 110934083) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID110934083
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC NameN'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(N2CCSCC2)cc1)N1CCCC1
InChIInChI=1S/C17H26N4S/c1-18-17(21-8-2-3-9-21)19-14-15-4-6-16(7-5-15)20-10-12-22-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,18,19)
InChIKeyPGWMXGZJWXMHFB-UHFFFAOYSA-N
XLogP2.41
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-hydroxyphenyl)-N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide
CID 111184400
N'-methyl-4-pyrimidin-2-yl-N-[(4-thiomorpholin-4-ylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111206643
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
1-cyclopentyl-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992223
2-methyl-1-(2-methylpropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111178188
(4-thiomorpholin-4-ylphenyl)methylcarbamic acid
CID 66632617
2-methyl-1-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939382
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111956897
2-methyl-1-(2-methylcyclopropyl)-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961556
4-[[(N-methyl-C-pyrrolidin-1-ylcarbonimidoyl)amino]methyl]benzamide
CID 110934645
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111852966

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 110934083) is N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(N2CCSCC2)cc1)N1CCCC1.
What is the InChIKey of N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is PGWMXGZJWXMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c1-18-17(21-8-2-3-9-21)19-14-15-4-6-16(7-5-15)20-10-12-22-13-11-20/h4-7H,2-3,8-14H2,1H3,(H,18,19).
What are the key properties of N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide?
N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 318.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-[(4-thiomorpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 110934083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).