3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C17H23IN4OS — CID 111257466

IUPAC3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1cccs1.I
InChIInChI=1S/C17H22N4OS.HI/c1-3-19-17(21-12-15-8-5-9-23-15)20-11-13-6-4-7-14(10-13)16(22)18-2;/h4-10H,3,11-12H2,1-2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyVLMGJQGEDNVKPO-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.98
Rot. Bonds6

About 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111257466) has the molecular formula C17H23IN4OS and a molecular weight of 458.37 g/mol. Its IUPAC name is 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111257466
Molecular FormulaC17H23IN4OS
Molecular Weight458.37 g/mol
Exact Mass458.06
IUPAC Name3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1cccs1.I
InChIInChI=1S/C17H22N4OS.HI/c1-3-19-17(21-12-15-8-5-9-23-15)20-11-13-6-4-7-14(10-13)16(22)18-2;/h4-10H,3,11-12H2,1-2H3,(H,18,22)(H2,19,20,21);1H
InChIKeyVLMGJQGEDNVKPO-UHFFFAOYSA-N
XLogP2.98
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 52.98
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

N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259362
1-ethyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257833
N-tert-butyl-3-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111351496
3-[[[ethylamino-[(5-methyl-1,3-thiazol-2-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111522848
3-[[[(tert-butylamino)-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964922
1-ethyl-2-[(3-propan-2-yloxyphenyl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259687
3-[[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111377728
4-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]benzamide
CID 111257893
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111257466) is 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1cccs1.I.
What is the InChIKey of 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is VLMGJQGEDNVKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.HI/c1-3-19-17(21-12-15-8-5-9-23-15)20-11-13-6-4-7-14(10-13)16(22)18-2;/h4-10H,3,11-12H2,1-2H3,(H,18,22)(H2,19,20,21);1H.
What are the key properties of 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 458.37 g/mol, XLogP of 2.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111257466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).