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

C17H23IN4OS — CID 111257318

IUPACN-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2cccs2)c1.I
InChIInChI=1S/C17H22N4OS.HI/c1-3-19-16(22)14-7-4-6-13(10-14)11-20-17(18-2)21-12-15-8-5-9-23-15;/h4-10H,3,11-12H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyFPDWQOJYGXSKCB-UHFFFAOYSA-N
MW458.37 g/mol
LogP2.98
Rot. Bonds6

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

N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111257318) has the molecular formula C17H23IN4OS and a molecular weight of 458.37 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111257318
Molecular FormulaC17H23IN4OS
Molecular Weight458.37 g/mol
Exact Mass458.06
IUPAC NameN-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2cccs2)c1.I
InChIInChI=1S/C17H22N4OS.HI/c1-3-19-16(22)14-7-4-6-13(10-14)11-20-17(18-2)21-12-15-8-5-9-23-15;/h4-10H,3,11-12H2,1-2H3,(H,19,22)(H2,18,20,21);1H
InChIKeyFPDWQOJYGXSKCB-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-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111260083
N-methyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111259432
N-(furan-2-ylmethyl)-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111258986
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111892602
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
3-[[[ethylamino-(thiophen-2-ylmethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111257466
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111257618

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111257318) is N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2cccs2)c1.I.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is FPDWQOJYGXSKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS.HI/c1-3-19-16(22)14-7-4-6-13(10-14)11-20-17(18-2)21-12-15-8-5-9-23-15;/h4-10H,3,11-12H2,1-2H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;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 N-ethyl-3-[[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111257318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).