propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide

C16H26IN3O2S — CID 111372404

IUPACpropan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCC(=O)OC(C)C.I
InChIInChI=1S/C16H25N3O2S.HI/c1-13(2)21-15(20)9-10-18-16(17-3)19-11-12-22-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYXJOTPJCQWFBIU-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.90
Rot. Bonds8

About propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide

propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111372404) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111372404
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Namepropan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCCC(=O)OC(C)C.I
InChIInChI=1S/C16H25N3O2S.HI/c1-13(2)21-15(20)9-10-18-16(17-3)19-11-12-22-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyYXJOTPJCQWFBIU-UHFFFAOYSA-N
XLogP2.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.90
H-Bond Donors ≤ 52
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'}

Analyze propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;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

propan-2-yl 3-[[N'-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111557261
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111786246
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373126
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111371922
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
propan-2-yl 3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111264555
propan-2-yl 3-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111243500
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373328

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111372404) is propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide is C/N=C(/NCCSc1ccccc1)NCCC(=O)OC(C)C.I.
What is the InChIKey of propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is YXJOTPJCQWFBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-13(2)21-15(20)9-10-18-16(17-3)19-11-12-22-14-7-5-4-6-8-14;/h4-8,13H,9-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111372404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).