N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C19H27IN4OS — CID 111635787

IUPACN-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C19H26N4OS.HI/c1-3-15-8-4-5-9-16(15)14-23-19(20-2)22-12-7-11-21-18(24)17-10-6-13-25-17;/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyKYLONUQECSYNSB-UHFFFAOYSA-N
MW486.42 g/mol
LogP3.41
Rot. Bonds8

About N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111635787) has the molecular formula C19H27IN4OS and a molecular weight of 486.42 g/mol. Its IUPAC name is N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111635787
Molecular FormulaC19H27IN4OS
Molecular Weight486.42 g/mol
Exact Mass486.10
IUPAC NameN-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I
InChIInChI=1S/C19H26N4OS.HI/c1-3-15-8-4-5-9-16(15)14-23-19(20-2)22-12-7-11-21-18(24)17-10-6-13-25-17;/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23);1H
InChIKeyKYLONUQECSYNSB-UHFFFAOYSA-N
XLogP3.41
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111556679
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
N-[3-[(N-hexyl-N'-methylcarbamimidoyl)amino]propyl]thiophene-2-carboxamide
CID 111161643
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 110941288
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111889546
N-[3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111629083
N-[3-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111535702
N-[3-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111942759
N-[3-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111876536
N-[3-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111524781
N-[3-[[N'-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111553666

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111635787) is N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCc1ccccc1CN/C(=N/C)NCCCNC(=O)c1cccs1.I.
What is the InChIKey of N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is KYLONUQECSYNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.HI/c1-3-15-8-4-5-9-16(15)14-23-19(20-2)22-12-7-11-21-18(24)17-10-6-13-25-17;/h4-6,8-10,13H,3,7,11-12,14H2,1-2H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 486.42 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111635787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).