tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide

C16H26IN3O2S — CID 111786246

IUPACtert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H25N3O2S.HI/c1-16(2,3)21-14(20)12-19-15(17-4)18-10-11-22-13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyUKJAEQBWTMYVRE-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide

tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide (PubChem CID 111786246) has the molecular formula C16H26IN3O2S and a molecular weight of 451.37 g/mol. Its IUPAC name is tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
PubChem CID111786246
Molecular FormulaC16H26IN3O2S
Molecular Weight451.37 g/mol
Exact Mass451.08
IUPAC Nametert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide
SMILESC/N=C(/NCCSc1ccccc1)NCC(=O)OC(C)(C)C.I
InChIInChI=1S/C16H25N3O2S.HI/c1-16(2,3)21-14(20)12-19-15(17-4)18-10-11-22-13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H
InChIKeyUKJAEQBWTMYVRE-UHFFFAOYSA-N
XLogP2.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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 tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;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

1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
tert-butyl 2-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]acetate
CID 111782214
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
propan-2-yl 3-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111372404
tert-butyl 2-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111785322
1-(2-tert-butylsulfinylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111831527
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
tert-butyl 2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]acetate;hydroiodide
CID 111781973
tert-butyl 3-(2-phenylsulfanylethylamino)propanoate
CID 103240872
tert-butyl 2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetate
CID 111785937
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The IUPAC name of tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide (CID 111786246) is tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide.
What is the SMILES notation for tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The canonical SMILES for tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide is C/N=C(/NCCSc1ccccc1)NCC(=O)OC(C)(C)C.I.
What is the InChIKey of tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide?
The InChIKey is UKJAEQBWTMYVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S.HI/c1-16(2,3)21-14(20)12-19-15(17-4)18-10-11-22-13-8-6-5-7-9-13;/h5-9H,10-12H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide?
tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide has a molecular weight of 451.37 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]acetate;hydroiodide is sourced from PubChem (CID 111786246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).