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

C18H29IN4O3S — CID 111198625

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-19-18(20-11-5-8-15-6-3-2-4-7-15)21-12-9-17(23)22-16-10-13-26(24,25)14-16;/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyIOHFHHMOSHLIHE-UHFFFAOYSA-N
MW508.43 g/mol
LogP1.10
Rot. Bonds8

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

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111198625) has the molecular formula C18H29IN4O3S and a molecular weight of 508.43 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111198625
Molecular FormulaC18H29IN4O3S
Molecular Weight508.43 g/mol
Exact Mass508.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCCc1ccccc1)NCCC(=O)NC1CCS(=O)(=O)C1.I
InChIInChI=1S/C18H28N4O3S.HI/c1-19-18(20-11-5-8-15-6-3-2-4-7-15)21-12-9-17(23)22-16-10-13-26(24,25)14-16;/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyIOHFHHMOSHLIHE-UHFFFAOYSA-N
XLogP1.10
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.43
LogP ≤ 51.10
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

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N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
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N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
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N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
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N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111267241
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
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3-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide;hydroiodide
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N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111198625) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCCc1ccccc1)NCCC(=O)NC1CCS(=O)(=O)C1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is IOHFHHMOSHLIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S.HI/c1-19-18(20-11-5-8-15-6-3-2-4-7-15)21-12-9-17(23)22-16-10-13-26(24,25)14-16;/h2-4,6-7,16H,5,8-14H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 508.43 g/mol, XLogP of 1.10, 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-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111198625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).