N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C20H29N5S — CID 109488821

IUPACN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CCSC(C)(C)C1
InChIInChI=1S/C20H29N5S/c1-4-21-19(25-12-13-26-20(2,3)16-25)23-14-18-22-10-11-24(18)15-17-8-6-5-7-9-17/h5-11H,4,12-16H2,1-3H3,(H,21,23)
InChIKeyMBPWHIWZXRTUDE-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.22
Rot. Bonds5

About N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488821) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488821
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC NameN'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1Cc1ccccc1)N1CCSC(C)(C)C1
InChIInChI=1S/C20H29N5S/c1-4-21-19(25-12-13-26-20(2,3)16-25)23-14-18-22-10-11-24(18)15-17-8-6-5-7-9-17/h5-11H,4,12-16H2,1-3H3,(H,21,23)
InChIKeyMBPWHIWZXRTUDE-UHFFFAOYSA-N
XLogP3.22
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2,3,3-tetramethylazetidine-1-carboximidamide
CID 109453102
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488584
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443010
N',2,2-trimethyl-N-[[1-(3-phenylpropyl)imidazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489786
N'-[[2-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109487535
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N,2-diethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487237
N'-[2-(1-benzylimidazol-2-yl)ethyl]-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962086
N-ethyl-2,2-dimethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488320
N'-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489523
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-prop-2-enylguanidine
CID 111790719
N-ethyl-N'-[(4-methoxyphenyl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489284
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489258

Frequently Asked Questions

What is the IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488821) is N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1nccn1Cc1ccccc1)N1CCSC(C)(C)C1.
What is the InChIKey of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is MBPWHIWZXRTUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-4-21-19(25-12-13-26-20(2,3)16-25)23-14-18-22-10-11-24(18)15-17-8-6-5-7-9-17/h5-11H,4,12-16H2,1-3H3,(H,21,23).
What are the key properties of N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 371.55 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).