N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

C13H23IN4OS — CID 111892764

IUPACN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(C)=O.I
InChIInChI=1S/C13H22N4OS.HI/c1-4-14-13(16-7-6-15-11(3)18)17-9-12-10(2)5-8-19-12;/h5,8H,4,6-7,9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeySEOKWKSKRJZNGP-UHFFFAOYSA-N
MW410.33 g/mol
LogP1.87
Rot. Bonds6

About N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (PubChem CID 111892764) has the molecular formula C13H23IN4OS and a molecular weight of 410.33 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
PubChem CID111892764
Molecular FormulaC13H23IN4OS
Molecular Weight410.33 g/mol
Exact Mass410.06
IUPAC NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(C)=O.I
InChIInChI=1S/C13H22N4OS.HI/c1-4-14-13(16-7-6-15-11(3)18)17-9-12-10(2)5-8-19-12;/h5,8H,4,6-7,9H2,1-3H3,(H,15,18)(H2,14,16,17);1H
InChIKeySEOKWKSKRJZNGP-UHFFFAOYSA-N
XLogP1.87
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.33
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111892765
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111892790
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111893672
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111892535
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-pent-3-enylguanidine
CID 111587983
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893685
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126719
3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]-2,2-dimethylpropanamide
CID 111893197
1-ethyl-3-[(1-hydroxycyclopentyl)methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111999404

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide (CID 111892764) is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is CCN/C(=N\Cc1sccc1C)NCCNC(C)=O.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
The InChIKey is SEOKWKSKRJZNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4OS.HI/c1-4-14-13(16-7-6-15-11(3)18)17-9-12-10(2)5-8-19-12;/h5,8H,4,6-7,9H2,1-3H3,(H,15,18)(H2,14,16,17);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide has a molecular weight of 410.33 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide is sourced from PubChem (CID 111892764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).