2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol

C12H16FNS — CID 103073391

IUPAC2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)c1ccc(F)cc1
InChIInChI=1S/C12H16FNS/c1-3-14(8-10(2)9-15)12-6-4-11(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3
InChIKeyDJGWRGPSSUBFLB-UHFFFAOYSA-N
MW225.33 g/mol
LogP3.14
Rot. Bonds5

About 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol

2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol (PubChem CID 103073391) has the molecular formula C12H16FNS and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol.

Molecular Properties

Compound Name2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol
PubChem CID103073391
Molecular FormulaC12H16FNS
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol
SMILESC=C(CS)CN(CC)c1ccc(F)cc1
InChIInChI=1S/C12H16FNS/c1-3-14(8-10(2)9-15)12-6-4-11(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3
InChIKeyDJGWRGPSSUBFLB-UHFFFAOYSA-N
XLogP3.14
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-4-fluoroaniline
CID 592416
2-(N-ethyl-4-fluoroanilino)-N'-hydroxyethanimidamide
CID 76931380
ethane;N-ethyl-4-fluoro-N-(phosphanylmethyl)aniline
CID 143503842
2-(N-ethyl-4-fluoroanilino)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 78826759
1-(4-bromophenyl)-2-(N-ethyl-4-fluoroanilino)ethanone
CID 63566302
N'-ethyl-N'-(4-fluorophenyl)ethane-1,2-diamine
CID 28772410
N-[2-(chloromethyl)prop-2-enyl]-N-ethylaniline
CID 103067583
N-[4-(diethylamino)phenyl]-N'-(4-fluorophenyl)oxamide
CID 108512632
6-(N-ethyl-4-fluoroanilino)hexan-1-ol
CID 103738482
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
(Z)-4-(N-ethyl-4-fluoroanilino)-3-(methylamino)but-2-enamide
CID 122630764
N-ethyl-4-fluoro-N-[(5-hydrazinylpyrazin-2-yl)methyl]aniline
CID 103060533

Frequently Asked Questions

What is the IUPAC name of 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol?
The IUPAC name of 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol (CID 103073391) is 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol.
What is the SMILES notation for 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol?
The canonical SMILES for 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol is C=C(CS)CN(CC)c1ccc(F)cc1.
What is the InChIKey of 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol?
The InChIKey is DJGWRGPSSUBFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNS/c1-3-14(8-10(2)9-15)12-6-4-11(13)5-7-12/h4-7,15H,2-3,8-9H2,1H3.
What are the key properties of 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol?
2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol has a molecular weight of 225.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-4-fluoroanilino)methyl]prop-2-ene-1-thiol is sourced from PubChem (CID 103073391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).