2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile

C17H20FN3OS — CID 15005007

IUPAC2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
SMILESCN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1
InChIInChI=1S/C17H20FN3OS/c1-21(2)11-13-6-7-14(22-13)12-23-9-8-20-17-5-3-4-16(18)15(17)10-19/h3-7,20H,8-9,11-12H2,1-2H3
InChIKeyADLLVJJAMGWNEL-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.70
Rot. Bonds8

About 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile

2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile (PubChem CID 15005007) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
PubChem CID15005007
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile
SMILESCN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1
InChIInChI=1S/C17H20FN3OS/c1-21(2)11-13-6-7-14(22-13)12-23-9-8-20-17-5-3-4-16(18)15(17)10-19/h3-7,20H,8-9,11-12H2,1-2H3
InChIKeyADLLVJJAMGWNEL-UHFFFAOYSA-N
XLogP3.70
TPSA52.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile 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-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-fluoro-6-[(5-iodofuran-2-yl)methylamino]benzonitrile
CID 43778297
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
3-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-4-N-ethyl-1-oxo-1,2,5-thiadiazole-3,4-diamine
CID 15961201
2-fluoro-6-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43778289
N-cyano-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]methanimidamide
CID 10801728
2-fluoro-6-(5-hydroxypentylamino)benzonitrile
CID 62227529
N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]pyridine-3-carboxamide
CID 12831860
2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-6-fluorobenzonitrile
CID 133491706
azane;1-[5-(ethylsulfanylmethyl)furan-2-yl]-N,N-dimethylmethanamine
CID 21285273
2-[2-(3,5-difluorophenyl)ethylamino]-6-fluorobenzonitrile
CID 78988425
2-(benzenesulfonamido)-N-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]benzamide;oxalic acid
CID 70507423

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile (CID 15005007) is 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile is CN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1.
What is the InChIKey of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile?
The InChIKey is ADLLVJJAMGWNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-21(2)11-13-6-7-14(22-13)12-23-9-8-20-17-5-3-4-16(18)15(17)10-19/h3-7,20H,8-9,11-12H2,1-2H3.
What are the key properties of 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile?
2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile has a molecular weight of 333.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 15005007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).