N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3OS — CID 110956557

IUPACN-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C18H29N3OS.HI/c1-4-19-18(21-11-7-8-12-21)20-13-15(2)14-23-17-10-6-5-9-16(17)22-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,19,20);1H
InChIKeyYMMKSRPOFGYOFT-UHFFFAOYSA-N
MW463.43 g/mol
LogP4.10
Rot. Bonds7

About N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110956557) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110956557
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC NameN-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)N1CCCC1.I
InChIInChI=1S/C18H29N3OS.HI/c1-4-19-18(21-11-7-8-12-21)20-13-15(2)14-23-17-10-6-5-9-16(17)22-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,19,20);1H
InChIKeyYMMKSRPOFGYOFT-UHFFFAOYSA-N
XLogP4.10
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 54.10
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

N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109435210
1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]morpholine-4-carboximidamide;hydroiodide
CID 111101726
1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
CID 110976251
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111190208
N-ethyl-N'-[2-(2-methoxyphenoxy)propyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide
CID 111503471
4-ethoxy-N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methylpiperidine-1-carboximidamide
CID 111960665
N-ethyl-N'-[2-hydroxy-3-(1-phenylethoxy)propyl]pyrrolidine-1-carboximidamide
CID 110955724
methyl 1-[N-ethyl-N'-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255178
N-ethyl-N'-[2-(2-methoxyphenyl)propyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425735
4-ethoxy-N-ethyl-N'-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]piperidine-1-carboximidamide;hydroiodide
CID 111959170
1-cyclopropyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-1-methylguanidine;hydroiodide
CID 110030978

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 110956557) is N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)CSc1ccccc1OC)N1CCCC1.I.
What is the InChIKey of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YMMKSRPOFGYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-4-19-18(21-11-7-8-12-21)20-13-15(2)14-23-17-10-6-5-9-16(17)22-3;/h5-6,9-10,15H,4,7-8,11-14H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110956557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).