N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

C20H33IN4OS — CID 111493455

IUPACN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-3-21-19(22-17-20(26-2)9-15-25-16-10-20)24-13-11-23(12-14-24)18-7-5-4-6-8-18;/h4-8H,3,9-17H2,1-2H3,(H,21,22);1H
InChIKeyJJQKQOWAEBYZRU-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.30
Rot. Bonds5

About N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 111493455) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID111493455
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC NameN-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-3-21-19(22-17-20(26-2)9-15-25-16-10-20)24-13-11-23(12-14-24)18-7-5-4-6-8-18;/h4-8H,3,9-17H2,1-2H3,(H,21,22);1H
InChIKeyJJQKQOWAEBYZRU-UHFFFAOYSA-N
XLogP3.30
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.30
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-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111510555
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282
N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111516168
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
N-ethyl-N'-(2-methylpropyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961404
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826123
N'-(cyclopropylmethyl)-N-ethyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962040
4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119157456
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111514485
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 111493455) is N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is JJQKQOWAEBYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-3-21-19(22-17-20(26-2)9-15-25-16-10-20)24-13-11-23(12-14-24)18-7-5-4-6-8-18;/h4-8H,3,9-17H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111493455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).