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

C18H25IN4OS — CID 111892602

IUPACN-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2sccc2C)c1.I
InChIInChI=1S/C18H24N4OS.HI/c1-4-20-17(23)15-7-5-6-14(10-15)11-21-18(19-3)22-12-16-13(2)8-9-24-16;/h5-10H,4,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyRKIVSHNCKRSLPH-UHFFFAOYSA-N
MW472.40 g/mol
LogP3.29
Rot. Bonds6

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

N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111892602) has the molecular formula C18H25IN4OS and a molecular weight of 472.40 g/mol. Its IUPAC name is N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111892602
Molecular FormulaC18H25IN4OS
Molecular Weight472.40 g/mol
Exact Mass472.08
IUPAC NameN-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1cccc(CN/C(=N/C)NCc2sccc2C)c1.I
InChIInChI=1S/C18H24N4OS.HI/c1-4-20-17(23)15-7-5-6-14(10-15)11-21-18(19-3)22-12-16-13(2)8-9-24-16;/h5-10H,4,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyRKIVSHNCKRSLPH-UHFFFAOYSA-N
XLogP3.29
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.40
LogP ≤ 53.29
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-(thiophen-2-ylmethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111257318
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-ethylbenzamide
CID 110953022
3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-ethylbenzamide;hydroiodide
CID 110917648
N-ethyl-3-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111359969
1-[(3-bromophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111883471
N-ethyl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111350186
N-ethyl-3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111126010
N-ethyl-3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111345010
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917
3-[[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111901758
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111892342
3-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111648790

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111892602) is N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1cccc(CN/C(=N/C)NCc2sccc2C)c1.I.
What is the InChIKey of N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is RKIVSHNCKRSLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.HI/c1-4-20-17(23)15-7-5-6-14(10-15)11-21-18(19-3)22-12-16-13(2)8-9-24-16;/h5-10H,4,11-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-3-[[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 472.40 g/mol, XLogP of 3.29, 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-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111892602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).