N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C18H37IN4OS — CID 111516168

IUPACN-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(CC(C)C)CC1.I
InChIInChI=1S/C18H36N4OS.HI/c1-5-19-17(20-15-18(24-4)6-12-23-13-7-18)22-10-8-21(9-11-22)14-16(2)3;/h16H,5-15H2,1-4H3,(H,19,20);1H
InChIKeyRHUYFLHYXLIUCF-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.76
Rot. Bonds6

About N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 111516168) has the molecular formula C18H37IN4OS and a molecular weight of 484.49 g/mol. Its IUPAC name is N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID111516168
Molecular FormulaC18H37IN4OS
Molecular Weight484.49 g/mol
Exact Mass484.17
IUPAC NameN-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SC)CCOCC1)N1CCN(CC(C)C)CC1.I
InChIInChI=1S/C18H36N4OS.HI/c1-5-19-17(20-15-18(24-4)6-12-23-13-7-18)22-10-8-21(9-11-22)14-16(2)3;/h16H,5-15H2,1-4H3,(H,19,20);1H
InChIKeyRHUYFLHYXLIUCF-UHFFFAOYSA-N
XLogP2.76
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.76
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'}

Analyze N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111511282
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111326971
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111826123
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819
N-ethyl-4-(2-methoxyphenyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111510555
1-ethyl-3-(3-methylbutyl)-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111494941
4-cyclopropyl-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 119157456
1-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111510310
4-benzylidene-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 109414345
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513373

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 111516168) is N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(SC)CCOCC1)N1CCN(CC(C)C)CC1.I.
What is the InChIKey of N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is RHUYFLHYXLIUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS.HI/c1-5-19-17(20-15-18(24-4)6-12-23-13-7-18)22-10-8-21(9-11-22)14-16(2)3;/h16H,5-15H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 484.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methylpropyl)-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111516168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).