2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

C19H32IN5O2S — CID 111910640

IUPAC2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H31N5O2S.HI/c1-2-20-19(21-9-11-23-12-14-27(25,26)15-13-23)22-17-8-10-24(16-17)18-6-4-3-5-7-18;/h3-7,17H,2,8-16H2,1H3,(H2,20,21,22);1H
InChIKeySBPQDLHOMTUPJD-UHFFFAOYSA-N
MW521.47 g/mol
LogP1.17
Rot. Bonds6

About 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111910640) has the molecular formula C19H32IN5O2S and a molecular weight of 521.47 g/mol. Its IUPAC name is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111910640
Molecular FormulaC19H32IN5O2S
Molecular Weight521.47 g/mol
Exact Mass521.13
IUPAC Name2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C19H31N5O2S.HI/c1-2-20-19(21-9-11-23-12-14-27(25,26)15-13-23)22-17-8-10-24(16-17)18-6-4-3-5-7-18;/h3-7,17H,2,8-16H2,1H3,(H2,20,21,22);1H
InChIKeySBPQDLHOMTUPJD-UHFFFAOYSA-N
XLogP1.17
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.47
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924341
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109463809
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]acetamide
CID 111909163
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019470
1-ethyl-2-(2-methoxyethyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910668
2-benzyl-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111908886
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910446
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111910657
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915983
N,N-diethyl-3-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]propanamide
CID 111910441

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111910640) is 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is CCN/C(=N\CCN1CCS(=O)(=O)CC1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is SBPQDLHOMTUPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2S.HI/c1-2-20-19(21-9-11-23-12-14-27(25,26)15-13-23)22-17-8-10-24(16-17)18-6-4-3-5-7-18;/h3-7,17H,2,8-16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 521.47 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111910640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).