2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium

C18H24FN4S+ — CID 4217707

IUPAC2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
SMILESCC(c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1ccccc1F
InChIInChI=1S/C18H23FN4S/c1-14(16-9-6-7-11-20-16)23(13-12-22(2)3)18(24)21-17-10-5-4-8-15(17)19/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1
InChIKeyDMTRGIPSLXDRHX-UHFFFAOYSA-O
MW347.48 g/mol
LogP2.13
Rot. Bonds6

About 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium

2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium (PubChem CID 4217707) has the molecular formula C18H24FN4S+ and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
PubChem CID4217707
Molecular FormulaC18H24FN4S+
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
SMILESCC(c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1ccccc1F
InChIInChI=1S/C18H23FN4S/c1-14(16-9-6-7-11-20-16)23(13-12-22(2)3)18(24)21-17-10-5-4-8-15(17)19/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1
InChIKeyDMTRGIPSLXDRHX-UHFFFAOYSA-O
XLogP2.13
TPSA32.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
CID 4115208
3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea
CID 3704045
dimethyl-[2-[(4-propan-2-ylphenyl)carbamothioyl-(1-pyridin-3-ylethyl)amino]ethyl]azanium
CID 3683110
(1R)-1-(2-fluorophenyl)-2-[methyl-[(1R)-1-pyridin-2-ylethyl]amino]ethanol
CID 97136684
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] pyridine-2-carboxylate
CID 7477385
1-pyridin-2-yl-N,N-bis(1-pyridin-2-ylethyl)ethanamine
CID 15806675
1-[2-(4-fluorophenoxy)ethyl]-3-(2-fluorophenyl)-1-methylthiourea
CID 9241386
3-[methyl(1-pyridin-2-ylethyl)amino]propanoic acid
CID 65063476
N-(2-fluorophenyl)-N'-pyrimidin-2-yloxamide
CID 108520680
3-(2-fluorophenyl)-1-methyl-1-[(4-methylsulfanylphenyl)methyl]thiourea
CID 8787196
N',N'-bis(1-pyridin-2-ylethyl)butane-1,4-diamine
CID 58997062
dimethyl-[(3R)-3-phenyl-3-pyridin-2-ylpropyl]azanium
CID 6954515

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium (CID 4217707) is 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium is CC(c1ccccn1)N(CC[NH+](C)C)C(=S)Nc1ccccc1F.
What is the InChIKey of 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
The InChIKey is DMTRGIPSLXDRHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23FN4S/c1-14(16-9-6-7-11-20-16)23(13-12-22(2)3)18(24)21-17-10-5-4-8-15(17)19/h4-11,14H,12-13H2,1-3H3,(H,21,24)/p+1.
What are the key properties of 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium?
2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium has a molecular weight of 347.48 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 4217707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).