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

C18H25IN4OS — CID 111360378

IUPACN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccccc1C/N=C(\NCC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C18H24N4OS.HI/c1-14-7-4-5-8-15(14)11-19-18(21-13-17(23)22(2)3)20-12-16-9-6-10-24-16;/h4-10H,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyOBIPFLHTFHKJAD-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.00
Rot. Bonds6

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

N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111360378) has the molecular formula C18H25IN4OS and a molecular weight of 472.40 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111360378
Molecular FormulaC18H25IN4OS
Molecular Weight472.40 g/mol
Exact Mass472.08
IUPAC NameN,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide
SMILESCc1ccccc1C/N=C(\NCC(=O)N(C)C)NCc1cccs1.I
InChIInChI=1S/C18H24N4OS.HI/c1-14-7-4-5-8-15(14)11-19-18(21-13-17(23)22(2)3)20-12-16-9-6-10-24-16;/h4-10H,11-13H2,1-3H3,(H2,19,20,21);1H
InChIKeyOBIPFLHTFHKJAD-UHFFFAOYSA-N
XLogP3.00
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
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

2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111175648
2-[[N'-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111175649
2-[[N'-[(3-fluoro-4-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364822
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylprop-2-enyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111359571
2-[[N'-[(4-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111184007
2-[[N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364010
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111777465
2-[[N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364667
2-[[N'-[(3-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111251060
N,N-dimethyl-2-[[N'-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 110045193
N,N-dimethyl-2-[[N'-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111591457
N,N-dimethyl-2-[[N'-[(2-methyl-1,2,4-triazol-3-yl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide
CID 111707279

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide (CID 111360378) is N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is Cc1ccccc1C/N=C(\NCC(=O)N(C)C)NCc1cccs1.I.
What is the InChIKey of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is OBIPFLHTFHKJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.HI/c1-14-7-4-5-8-15(14)11-19-18(21-13-17(23)22(2)3)20-12-16-9-6-10-24-16;/h4-10H,11-13H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N'-[(2-methylphenyl)methyl]-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111360378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).