N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

C17H33IN4O3S — CID 111733946

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C17H32N4O3S.HI/c1-13(2)10-14-5-8-21(11-14)17(18-3)19-7-4-16(22)20-15-6-9-25(23,24)12-15;/h13-15H,4-12H2,1-3H3,(H,18,19)(H,20,22);1H
InChIKeyDJMJJPDWEPJDSA-UHFFFAOYSA-N
MW500.45 g/mol
LogP1.24
Rot. Bonds6

About N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111733946) has the molecular formula C17H33IN4O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111733946
Molecular FormulaC17H33IN4O3S
Molecular Weight500.45 g/mol
Exact Mass500.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1.I
InChIInChI=1S/C17H32N4O3S.HI/c1-13(2)10-14-5-8-21(11-14)17(18-3)19-7-4-16(22)20-15-6-9-25(23,24)12-15;/h13-15H,4-12H2,1-3H3,(H,18,19)(H,20,22);1H
InChIKeyDJMJJPDWEPJDSA-UHFFFAOYSA-N
XLogP1.24
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 51.24
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111734179
3-[[C-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 109443558
3-[[C-(4-benzylpiperidin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111152934
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111203293
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961147
3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
CID 110959804
N-benzyl-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide
CID 111734785
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
3-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
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N-(2-ethylsulfonylethyl)-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111734876
tert-butyl N-[2-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111734082
N-cyclobutyl-N'-methyl-3-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119154085

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide (CID 111733946) is N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)N1CCC(CC(C)C)C1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is DJMJJPDWEPJDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O3S.HI/c1-13(2)10-14-5-8-21(11-14)17(18-3)19-7-4-16(22)20-15-6-9-25(23,24)12-15;/h13-15H,4-12H2,1-3H3,(H,18,19)(H,20,22);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111733946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).