methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide

C11H18IN3O2S — CID 111063902

IUPACmethyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(N)=N/CCc1cccs1.I
InChIInChI=1S/C11H17N3O2S.HI/c1-16-10(15)5-7-14-11(12)13-6-4-9-3-2-8-17-9;/h2-3,8H,4-7H2,1H3,(H3,12,13,14);1H
InChIKeyWZQZYYNRKUPHRY-UHFFFAOYSA-N
MW383.26 g/mol
LogP1.38
Rot. Bonds6

About methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide

methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111063902) has the molecular formula C11H18IN3O2S and a molecular weight of 383.26 g/mol. Its IUPAC name is methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111063902
Molecular FormulaC11H18IN3O2S
Molecular Weight383.26 g/mol
Exact Mass383.02
IUPAC Namemethyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCOC(=O)CCN/C(N)=N/CCc1cccs1.I
InChIInChI=1S/C11H17N3O2S.HI/c1-16-10(15)5-7-14-11(12)13-6-4-9-3-2-8-17-9;/h2-3,8H,4-7H2,1H3,(H3,12,13,14);1H
InChIKeyWZQZYYNRKUPHRY-UHFFFAOYSA-N
XLogP1.38
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
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'}

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Related Compounds

propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111037107
2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111043298
N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 56801664
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
N-(5-bromo-2-methylphenyl)-3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanamide
CID 111094233
4-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide;hydrobromide
CID 138996591
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111100212
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
1-[2-(3-methylphenoxy)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111031993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111063902) is methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is COC(=O)CCN/C(N)=N/CCc1cccs1.I.
What is the InChIKey of methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is WZQZYYNRKUPHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S.HI/c1-16-10(15)5-7-14-11(12)13-6-4-9-3-2-8-17-9;/h2-3,8H,4-7H2,1H3,(H3,12,13,14);1H.
What are the key properties of methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 383.26 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111063902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).