3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

C16H31IN4O3S2 — CID 109489976

IUPAC3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H30N4O3S2.HI/c1-4-17-15(20-8-9-24-16(2,3)12-20)18-7-5-14(21)19-13-6-10-25(22,23)11-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyMGMSZWRPNBJFLW-UHFFFAOYSA-N
MW518.49 g/mol
LogP1.09
Rot. Bonds5

About 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide

3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (PubChem CID 109489976) has the molecular formula C16H31IN4O3S2 and a molecular weight of 518.49 g/mol. Its IUPAC name is 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.

Molecular Properties

Compound Name3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
PubChem CID109489976
Molecular FormulaC16H31IN4O3S2
Molecular Weight518.49 g/mol
Exact Mass518.09
IUPAC Name3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C16H30N4O3S2.HI/c1-4-17-15(20-8-9-24-16(2,3)12-20)18-7-5-14(21)19-13-6-10-25(22,23)11-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H
InChIKeyMGMSZWRPNBJFLW-UHFFFAOYSA-N
XLogP1.09
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.49
LogP ≤ 51.09
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

N-cyclopentyl-3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanamide
CID 109489825
3-[[2-azaspiro[4.5]decan-2-yl(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111744486
N-cyclopropyl-4-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 109487892
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109489680
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 109489681
methyl 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 109488240
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734179
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]propanamide;hydroiodide
CID 109428184
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328419
N'-butyl-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489605
ethyl 4-[[N'-[3-[(1,1-dioxothiolan-3-yl)amino]-3-oxopropyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111328420

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The IUPAC name of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide (CID 109489976) is 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide.
What is the SMILES notation for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The canonical SMILES for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC1CCS(=O)(=O)C1)N1CCSC(C)(C)C1.I.
What is the InChIKey of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
The InChIKey is MGMSZWRPNBJFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3S2.HI/c1-4-17-15(20-8-9-24-16(2,3)12-20)18-7-5-14(21)19-13-6-10-25(22,23)11-13;/h13H,4-12H2,1-3H3,(H,17,18)(H,19,21);1H.
What are the key properties of 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide?
3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide has a molecular weight of 518.49 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2-dimethylthiomorpholin-4-yl)-(ethylamino)methylidene]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide is sourced from PubChem (CID 109489976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).