N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide

C15H30IN3OS — CID 111826123

IUPACN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCCC1.I
InChIInChI=1S/C15H29N3OS.HI/c1-3-16-14(18-9-5-6-10-18)17-13-15(20-4-2)7-11-19-12-8-15;/h3-13H2,1-2H3,(H,16,17);1H
InChIKeyBHNZZWMBXVAXDX-UHFFFAOYSA-N
MW427.40 g/mol
LogP2.97
Rot. Bonds5

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

N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111826123) has the molecular formula C15H30IN3OS and a molecular weight of 427.40 g/mol. Its IUPAC name is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111826123
Molecular FormulaC15H30IN3OS
Molecular Weight427.40 g/mol
Exact Mass427.12
IUPAC NameN-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1(SCC)CCOCC1)N1CCCC1.I
InChIInChI=1S/C15H29N3OS.HI/c1-3-16-14(18-9-5-6-10-18)17-13-15(20-4-2)7-11-19-12-8-15;/h3-13H2,1-2H3,(H,16,17);1H
InChIKeyBHNZZWMBXVAXDX-UHFFFAOYSA-N
XLogP2.97
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 52.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111832445
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-N'-[(4-methylsulfanyloxan-4-yl)methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 111493455
N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109441819
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111827267
N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]pyrrolidine-1-carboximidamide
CID 111546529
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 111826353
4-(2,3-dimethylphenyl)-N-ethyl-N'-[(4-methylsulfanyloxan-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111513117
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111827217
N-ethyl-N'-[[4-(hydroxymethyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 119999858
1-ethyl-2-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111826123) is N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(SCC)CCOCC1)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is BHNZZWMBXVAXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS.HI/c1-3-16-14(18-9-5-6-10-18)17-13-15(20-4-2)7-11-19-12-8-15;/h3-13H2,1-2H3,(H,16,17);1H.
What are the key properties of N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 427.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(4-ethylsulfanyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111826123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).