N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine

C16H22FNS2 — CID 23038986

IUPACN-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(=C1SCCCS1)c1ccc(F)cc1
InChIInChI=1S/C16H22FNS2/c1-12(2)10-18-11-15(16-19-8-3-9-20-16)13-4-6-14(17)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyJGRAEQZQWGNICT-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.61
Rot. Bonds5

About N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine

N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine (PubChem CID 23038986) has the molecular formula C16H22FNS2 and a molecular weight of 311.49 g/mol. Its IUPAC name is N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine
PubChem CID23038986
Molecular FormulaC16H22FNS2
Molecular Weight311.49 g/mol
Exact Mass311.12
IUPAC NameN-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC(=C1SCCCS1)c1ccc(F)cc1
InChIInChI=1S/C16H22FNS2/c1-12(2)10-18-11-15(16-19-8-3-9-20-16)13-4-6-14(17)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3
InChIKeyJGRAEQZQWGNICT-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-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

2-Phenylthiomorpholine
CID 5004199
N-(2-(benzhydrylthio)ethyl)butan-1-amine
CID 76332746
2-(4-Fluorophenyl)-1,3-thiazinane--hydrogen chloride (1/1)
CID 157290
2-Phenylthiomorpholine hydrochloride
CID 17749813
2-Benzylthiomorpholine
CID 21444292
(2E)-N-[2-(4-fluorophenyl)ethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 164622454
(1-(2,4-Difluorophenyl)-3-(ethylsulfanyl)propan-2-yl)(ethyl)amine
CID 65127846
(1-(4-Fluorophenyl)-3-(methylsulfanyl)propan-2-yl)(methyl)amine hydrochloride
CID 137964270
(1-(2,4-Difluorophenyl)-3-(methylsulfanyl)propan-2-yl)(ethyl)amine hydrochloride
CID 154577036
(1-(2,4-Difluorophenyl)-3-(ethylsulfanyl)propan-2-yl)(methyl)amine hydrochloride
CID 154577201
(1-(2,4-Difluorophenyl)-3-(ethylsulfanyl)propan-2-yl)(ethyl)amine hydrochloride
CID 154577219
(1-(2,4-Difluorophenyl)-3-(methylsulfanyl)propan-2-yl)(methyl)amine hydrochloride
CID 154578352

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine (CID 23038986) is N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine is CC(C)CNCC(=C1SCCCS1)c1ccc(F)cc1.
What is the InChIKey of N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
The InChIKey is JGRAEQZQWGNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNS2/c1-12(2)10-18-11-15(16-19-8-3-9-20-16)13-4-6-14(17)7-5-13/h4-7,12,18H,3,8-11H2,1-2H3.
What are the key properties of N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine?
N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dithian-2-ylidene)-2-(4-fluorophenyl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 23038986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).