N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine

C14H18FN3S — CID 106533961

IUPACN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C14H18FN3S/c1-3-4-16-10-11-7-12(15)9-13(8-11)19-14-17-5-6-18(14)2/h5-9,16H,3-4,10H2,1-2H3
InChIKeyQQMUECPLYFXNOL-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.21
Rot. Bonds6

About N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine

N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 106533961) has the molecular formula C14H18FN3S and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID106533961
Molecular FormulaC14H18FN3S
Molecular Weight279.38 g/mol
Exact Mass279.12
IUPAC NameN-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)cc(Sc2nccn2C)c1
InChIInChI=1S/C14H18FN3S/c1-3-4-16-10-11-7-12(15)9-13(8-11)19-14-17-5-6-18(14)2/h5-9,16H,3-4,10H2,1-2H3
InChIKeyQQMUECPLYFXNOL-UHFFFAOYSA-N
XLogP3.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine 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

N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106533962
N-[[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5-fluorophenyl]methyl]propan-1-amine
CID 106534160
N-[[3,5-difluoro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805216
3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106534120
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
3,5-difluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]benzenesulfonamide
CID 25416983
N-[[3-fluoro-5-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 106533997
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
N-[2-(3,5-difluorophenyl)-1-(1-methylimidazol-2-yl)ethyl]propan-1-amine
CID 63975595
N-[[3-methyl-4-[(1-methylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79737937
N-[[3-fluoro-5-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527311
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
CID 106534223

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine (CID 106533961) is N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1cc(F)cc(Sc2nccn2C)c1.
What is the InChIKey of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is QQMUECPLYFXNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3S/c1-3-4-16-10-11-7-12(15)9-13(8-11)19-14-17-5-6-18(14)2/h5-9,16H,3-4,10H2,1-2H3.
What are the key properties of N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 106533961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).