N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

C20H30IN5S — CID 109488723

IUPACN-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-4-21-19(24-12-13-26-20(2,3)16-24)22-11-10-17-14-23-25(15-17)18-8-6-5-7-9-18;/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,21,22);1H
InChIKeyGNQFEZYVYOYJIJ-UHFFFAOYSA-N
MW499.47 g/mol
LogP3.83
Rot. Bonds5

About N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488723) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488723
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC NameN-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C20H29N5S.HI/c1-4-21-19(24-12-13-26-20(2,3)16-24)22-11-10-17-14-23-25(15-17)18-8-6-5-7-9-18;/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,21,22);1H
InChIKeyGNQFEZYVYOYJIJ-UHFFFAOYSA-N
XLogP3.83
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 53.83
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956679
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
N-ethyl-3-phenyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723550
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489184
N-ethyl-N'-[(1-phenylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956653
N'-[2-(benzenesulfonyl)ethyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488625
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157342
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268761
N-ethyl-2,2-dimethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]thiomorpholine-4-carboximidamide
CID 109489185
2-[4-[2-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109488527
1-ethyl-2-[2-(1-phenylpyrazol-4-yl)ethyl]-3-propan-2-ylguanidine
CID 111126696

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488723) is N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is GNQFEZYVYOYJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-4-21-19(24-12-13-26-20(2,3)16-24)22-11-10-17-14-23-25(15-17)18-8-6-5-7-9-18;/h5-9,14-15H,4,10-13,16H2,1-3H3,(H,21,22);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).