5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide

C17H21FN4O2S — CID 111908449

IUPAC5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1ccc(C(N)=O)o1
InChIInChI=1S/C17H21FN4O2S/c1-20-17(22-11-13-5-8-15(24-13)16(19)23)21-9-2-10-25-14-6-3-12(18)4-7-14/h3-8H,2,9-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyBTXWYNVXTCYPQM-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.37
Rot. Bonds8

About 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide

5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide (PubChem CID 111908449) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
PubChem CID111908449
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCc1ccc(C(N)=O)o1
InChIInChI=1S/C17H21FN4O2S/c1-20-17(22-11-13-5-8-15(24-13)16(19)23)21-9-2-10-25-14-6-3-12(18)4-7-14/h3-8H,2,9-11H2,1H3,(H2,19,23)(H2,20,21,22)
InChIKeyBTXWYNVXTCYPQM-UHFFFAOYSA-N
XLogP2.37
TPSA92.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
5-[[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908330
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
5-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908145
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111311150
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
5-[[[N-[3-(furan-2-ylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908702
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111765291
5-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908138
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
CID 111310932

Frequently Asked Questions

What is the IUPAC name of 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The IUPAC name of 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide (CID 111908449) is 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The canonical SMILES for 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide is C/N=C(/NCCCSc1ccc(F)cc1)NCc1ccc(C(N)=O)o1.
What is the InChIKey of 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
The InChIKey is BTXWYNVXTCYPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-20-17(22-11-13-5-8-15(24-13)16(19)23)21-9-2-10-25-14-6-3-12(18)4-7-14/h3-8H,2,9-11H2,1H3,(H2,19,23)(H2,20,21,22).
What are the key properties of 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide?
5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]methyl]furan-2-carboxamide is sourced from PubChem (CID 111908449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).