N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide

C20H30N4OS — CID 109489017

IUPACN',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCSC(C)(C)C1
InChIInChI=1S/C20H30N4OS/c1-20(2)15-24(11-12-26-20)19(21-3)22-13-16-7-4-5-8-17(16)14-23-10-6-9-18(23)25/h4-5,7-8H,6,9-15H2,1-3H3,(H,21,22)
InChIKeyVBDJWIHMFJUXGS-UHFFFAOYSA-N
MW374.55 g/mol
LogP2.71
Rot. Bonds4

About N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109489017) has the molecular formula C20H30N4OS and a molecular weight of 374.55 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109489017
Molecular FormulaC20H30N4OS
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC NameN',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCSC(C)(C)C1
InChIInChI=1S/C20H30N4OS/c1-20(2)15-24(11-12-26-20)19(21-3)22-13-16-7-4-5-8-17(16)14-23-10-6-9-18(23)25/h4-5,7-8H,6,9-15H2,1-3H3,(H,21,22)
InChIKeyVBDJWIHMFJUXGS-UHFFFAOYSA-N
XLogP2.71
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 52.71
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-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743811
4-benzyl-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111152493
N',2,2-trimethyl-N-[(2-morpholin-4-ylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489888
4-ethoxy-N'-methyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959548
1,2-dimethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110914901
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635783
N-[2-(2,6-dioxopiperidin-1-yl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488402
N'-methyl-3-(2-methylpropyl)-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111734309
2-methyl-1-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111124369
1-benzyl-2-methyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110952355
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide (CID 109489017) is N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide is C/N=C(\NCc1ccccc1CN1CCCC1=O)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is VBDJWIHMFJUXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4OS/c1-20(2)15-24(11-12-26-20)19(21-3)22-13-16-7-4-5-8-17(16)14-23-10-6-9-18(23)25/h4-5,7-8H,6,9-15H2,1-3H3,(H,21,22).
What are the key properties of N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 374.55 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).