N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

C16H21IN4OS — CID 111259110

IUPACN-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1cccs1.I
InChIInChI=1S/C16H20N4OS.HI/c1-17-16(19-11-14-8-5-9-22-14)20-12-15(21)18-10-13-6-3-2-4-7-13;/h2-9H,10-12H2,1H3,(H,18,21)(H2,17,19,20);1H
InChIKeySUIRDWQELHMOIN-UHFFFAOYSA-N
MW444.34 g/mol
LogP2.35
Rot. Bonds6

About N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide

N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111259110) has the molecular formula C16H21IN4OS and a molecular weight of 444.34 g/mol. Its IUPAC name is N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111259110
Molecular FormulaC16H21IN4OS
Molecular Weight444.34 g/mol
Exact Mass444.05
IUPAC NameN-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(/NCC(=O)NCc1ccccc1)NCc1cccs1.I
InChIInChI=1S/C16H20N4OS.HI/c1-17-16(19-11-14-8-5-9-22-14)20-12-15(21)18-10-13-6-3-2-4-7-13;/h2-9H,10-12H2,1H3,(H,18,21)(H2,17,19,20);1H
InChIKeySUIRDWQELHMOIN-UHFFFAOYSA-N
XLogP2.35
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.34
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111162312
N-benzyl-2-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]acetamide
CID 111892353
N-benzyl-2-(thiophen-2-ylmethylamino)acetamide
CID 43242498
N-benzyl-N-ethyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111257767
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
N-[4-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111259467
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257510
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257502
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111258358
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-benzylacetamide;hydroiodide
CID 111845784

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111259110) is N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(/NCC(=O)NCc1ccccc1)NCc1cccs1.I.
What is the InChIKey of N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is SUIRDWQELHMOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.HI/c1-17-16(19-11-14-8-5-9-22-14)20-12-15(21)18-10-13-6-3-2-4-7-13;/h2-9H,10-12H2,1H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 444.34 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111259110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).