N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide

C15H31IN4O3S — CID 111161956

IUPACN-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H30N4O3S.HI/c1-3-4-5-6-9-17-15(16-2)18-10-7-14(20)19-13-8-11-23(21,22)12-13;/h13H,3-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyIQAHXURALGBQIF-UHFFFAOYSA-N
MW474.41 g/mol
LogP1.04
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide (PubChem CID 111161956) has the molecular formula C15H31IN4O3S and a molecular weight of 474.41 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
PubChem CID111161956
Molecular FormulaC15H31IN4O3S
Molecular Weight474.41 g/mol
Exact Mass474.12
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
SMILESCCCCCCN/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C15H30N4O3S.HI/c1-3-4-5-6-9-17-15(16-2)18-10-7-14(20)19-13-8-11-23(21,22)12-13;/h13H,3-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H
InChIKeyIQAHXURALGBQIF-UHFFFAOYSA-N
XLogP1.04
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1,1-dioxothiolan-3-yl)-2-methyl-3-pentylguanidine
CID 111141563
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-cyclohexyl-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111161669
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610979
1-[(1,1-dioxothiolan-3-yl)methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161046
methyl 6-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111141634
ethyl 7-[[N-(1,1-dioxothiolan-3-yl)-N'-methylcarbamimidoyl]amino]heptanoate;hydroiodide
CID 111143171
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-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111971069
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
CID 111549456
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111652236
3-[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 110998545

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide (CID 111161956) is N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide is CCCCCCN/C(=N\C)NCCC(=O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
The InChIKey is IQAHXURALGBQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O3S.HI/c1-3-4-5-6-9-17-15(16-2)18-10-7-14(20)19-13-8-11-23(21,22)12-13;/h13H,3-12H2,1-2H3,(H,19,20)(H2,16,17,18);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 1.04, 9 rotatable bonds, 3 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-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide is sourced from PubChem (CID 111161956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).