N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide

C22H29IN4O3S — CID 111062524

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCCC(=O)NC2CCS(=O)(=O)C2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H28N4O3S.HI/c1-17-7-9-18(10-8-17)15-24-22(26-19-5-3-2-4-6-19)23-13-11-21(27)25-20-12-14-30(28,29)16-20;/h2-10,20H,11-16H2,1H3,(H,25,27)(H2,23,24,26);1H
InChIKeyYRMPJNPDWVNMDJ-UHFFFAOYSA-N
MW556.47 g/mol
LogP2.86
Rot. Bonds7

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111062524) has the molecular formula C22H29IN4O3S and a molecular weight of 556.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111062524
Molecular FormulaC22H29IN4O3S
Molecular Weight556.47 g/mol
Exact Mass556.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCc1ccc(C/N=C(\NCCC(=O)NC2CCS(=O)(=O)C2)Nc2ccccc2)cc1.I
InChIInChI=1S/C22H28N4O3S.HI/c1-17-7-9-18(10-8-17)15-24-22(26-19-5-3-2-4-6-19)23-13-11-21(27)25-20-12-14-30(28,29)16-20;/h2-10,20H,11-16H2,1H3,(H,25,27)(H2,23,24,26);1H
InChIKeyYRMPJNPDWVNMDJ-UHFFFAOYSA-N
XLogP2.86
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 52.86
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'}

Analyze N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]butanamide
CID 111066149
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111854383
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111198625
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111881150
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111591482
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111603033
1-cyclohexyl-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 3710493
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111792353
N-(1,1-dioxothiolan-3-yl)-3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111555840
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111062524) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide is Cc1ccc(C/N=C(\NCCC(=O)NC2CCS(=O)(=O)C2)Nc2ccccc2)cc1.I.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is YRMPJNPDWVNMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S.HI/c1-17-7-9-18(10-8-17)15-24-22(26-19-5-3-2-4-6-19)23-13-11-21(27)25-20-12-14-30(28,29)16-20;/h2-10,20H,11-16H2,1H3,(H,25,27)(H2,23,24,26);1H.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.86, 7 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'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).