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

C13H22IN3O2S — CID 111037107

IUPACpropan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCC(C)OC(=O)CCN/C(N)=N/CCc1cccs1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-10(2)18-12(17)6-8-16-13(14)15-7-5-11-4-3-9-19-11;/h3-4,9-10H,5-8H2,1-2H3,(H3,14,15,16);1H
InChIKeySVHGECQETACNAQ-UHFFFAOYSA-N
MW411.31 g/mol
LogP2.15
Rot. Bonds7

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

propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (PubChem CID 111037107) has the molecular formula C13H22IN3O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.

Molecular Properties

Compound Namepropan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
PubChem CID111037107
Molecular FormulaC13H22IN3O2S
Molecular Weight411.31 g/mol
Exact Mass411.05
IUPAC Namepropan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
SMILESCC(C)OC(=O)CCN/C(N)=N/CCc1cccs1.I
InChIInChI=1S/C13H21N3O2S.HI/c1-10(2)18-12(17)6-8-16-13(14)15-7-5-11-4-3-9-19-11;/h3-4,9-10H,5-8H2,1-2H3,(H3,14,15,16);1H
InChIKeySVHGECQETACNAQ-UHFFFAOYSA-N
XLogP2.15
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 52.15
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

methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
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CID 111094233
methyl 3-[[N-(4-propan-2-yloxyphenyl)-N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111861648
N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
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2-chloro-N-[2-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]benzamide
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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
2-[2-(methanesulfonamido)ethyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111044052
1-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The IUPAC name of propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide (CID 111037107) is propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide.
What is the SMILES notation for propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The canonical SMILES for propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is CC(C)OC(=O)CCN/C(N)=N/CCc1cccs1.I.
What is the InChIKey of propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
The InChIKey is SVHGECQETACNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S.HI/c1-10(2)18-12(17)6-8-16-13(14)15-7-5-11-4-3-9-19-11;/h3-4,9-10H,5-8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide?
propan-2-yl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide has a molecular weight of 411.31 g/mol, XLogP of 2.15, 7 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'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide is sourced from PubChem (CID 111037107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).