N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

C18H21F4IN4OS — CID 111889546

IUPACN-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C18H20F4N4OS.HI/c1-23-17(25-8-3-7-24-16(27)15-4-2-9-28-15)26-11-12-5-6-13(19)10-14(12)18(20,21)22;/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyMLJAEYDMASGQEX-UHFFFAOYSA-N
MW544.36 g/mol
LogP4.01
Rot. Bonds7

About N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 111889546) has the molecular formula C18H21F4IN4OS and a molecular weight of 544.36 g/mol. Its IUPAC name is N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID111889546
Molecular FormulaC18H21F4IN4OS
Molecular Weight544.36 g/mol
Exact Mass544.04
IUPAC NameN-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C18H20F4N4OS.HI/c1-23-17(25-8-3-7-24-16(27)15-4-2-9-28-15)26-11-12-5-6-13(19)10-14(12)18(20,21)22;/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyMLJAEYDMASGQEX-UHFFFAOYSA-N
XLogP4.01
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.36
LogP ≤ 54.01
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-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111876536
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349182
N-[3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111635787
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
N-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111257915
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111889822
N-[3-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111556679

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 111889546) is N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is C/N=C(\NCCCNC(=O)c1cccs1)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is MLJAEYDMASGQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4OS.HI/c1-23-17(25-8-3-7-24-16(27)15-4-2-9-28-15)26-11-12-5-6-13(19)10-14(12)18(20,21)22;/h2,4-6,9-10H,3,7-8,11H2,1H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 544.36 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 111889546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).