N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide

C21H34N4O3S — CID 111549456

IUPACN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N4O3S/c1-16(2)18-8-6-17(7-9-18)5-4-12-23-21(22-3)24-13-10-20(26)25-19-11-14-29(27,28)15-19/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyZHOGEHHZRJXTBD-UHFFFAOYSA-N
MW422.60 g/mol
LogP1.60
Rot. Bonds9

About N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide

N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide (PubChem CID 111549456) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
PubChem CID111549456
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCCC(=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C21H34N4O3S/c1-16(2)18-8-6-17(7-9-18)5-4-12-23-21(22-3)24-13-10-20(26)25-19-11-14-29(27,28)15-19/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyZHOGEHHZRJXTBD-UHFFFAOYSA-N
XLogP1.60
TPSA99.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 51.60
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'}

Analyze N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide 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-(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'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111295288
N-(1,1-dioxothiolan-3-yl)-3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111161956
1-(1,1-dioxothiolan-3-yl)-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine
CID 111142075
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111589504
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111940439
N-(1,1-dioxothiolan-3-yl)-3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111678230
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-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111325799
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-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propanamide
CID 111856346
1-(1,1-dioxothiolan-3-yl)-3-[2-(4-ethylphenyl)ethyl]-2-methylguanidine
CID 111780853

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide (CID 111549456) is N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCCC(=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide?
The InChIKey is ZHOGEHHZRJXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-16(2)18-8-6-17(7-9-18)5-4-12-23-21(22-3)24-13-10-20(26)25-19-11-14-29(27,28)15-19/h6-9,16,19H,4-5,10-15H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide has a molecular weight of 422.60 g/mol, XLogP of 1.60, 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'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111549456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).