N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide

C16H33IN4O3S — CID 111203293

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H32N4O3S.HI/c1-12(2)5-6-13(3)19-16(17-4)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,5-11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyOXHMGMCYOOMCRA-UHFFFAOYSA-N
MW488.44 g/mol
LogP1.29
Rot. Bonds8

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111203293) has the molecular formula C16H33IN4O3S and a molecular weight of 488.44 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111203293
Molecular FormulaC16H33IN4O3S
Molecular Weight488.44 g/mol
Exact Mass488.13
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCC(C)C.I
InChIInChI=1S/C16H32N4O3S.HI/c1-12(2)5-6-13(3)19-16(17-4)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,5-11H2,1-4H3,(H,20,21)(H2,17,18,19);1H
InChIKeyOXHMGMCYOOMCRA-UHFFFAOYSA-N
XLogP1.29
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.44
LogP ≤ 51.29
H-Bond Donors ≤ 53
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

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

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111203293) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)NC1CCS(=O)(=O)C1)NC(C)CCC(C)C.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is OXHMGMCYOOMCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O3S.HI/c1-12(2)5-6-13(3)19-16(17-4)18-9-7-15(21)20-14-8-10-24(22,23)11-14;/h12-14H,5-11H2,1-4H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 488.44 g/mol, XLogP of 1.29, 8 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'-methyl-N-(5-methylhexan-2-yl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111203293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).