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

C18H25IN4OS — CID 111892790

IUPACN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C18H24N4OS.HI/c1-3-19-18(22-13-16-14(2)9-12-24-16)21-11-10-20-17(23)15-7-5-4-6-8-15;/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyFFENBFAMGHKDNW-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.16
Rot. Bonds7

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

N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111892790) has the molecular formula C18H25IN4OS and a molecular weight of 472.40 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111892790
Molecular FormulaC18H25IN4OS
Molecular Weight472.40 g/mol
Exact Mass472.08
IUPAC NameN-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccccc1.I
InChIInChI=1S/C18H24N4OS.HI/c1-3-19-18(22-13-16-14(2)9-12-24-16)21-11-10-20-17(23)15-7-5-4-6-8-15;/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23)(H2,19,21,22);1H
InChIKeyFFENBFAMGHKDNW-UHFFFAOYSA-N
XLogP3.16
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.16
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;hydroiodide
CID 111892764
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]furan-2-carboxamide
CID 111892535
methyl 3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanoate
CID 111893901
N,N-diethyl-3-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893717
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111893633
3-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670274
2-cyclohexyl-N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111893672
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
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 110940306
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110996746

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111892790) is N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide is CCN/C(=N\Cc1sccc1C)NCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is FFENBFAMGHKDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.HI/c1-3-19-18(22-13-16-14(2)9-12-24-16)21-11-10-20-17(23)15-7-5-4-6-8-15;/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-ethyl-N'-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 3.16, 7 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]benzamide;hydroiodide is sourced from PubChem (CID 111892790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).