N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine

C13H18FNO2S — CID 54981381

IUPACN-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine
SMILESCCOc1cc(F)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C13H18FNO2S/c1-2-17-13-9-10(14)3-4-12(13)15-11-5-7-18(16)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyMYCLPOZFCUIWDC-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.55
Rot. Bonds4

About N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine

N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine (PubChem CID 54981381) has the molecular formula C13H18FNO2S and a molecular weight of 271.36 g/mol. Its IUPAC name is N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine
PubChem CID54981381
Molecular FormulaC13H18FNO2S
Molecular Weight271.36 g/mol
Exact Mass271.10
IUPAC NameN-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine
SMILESCCOc1cc(F)ccc1NC1CCS(=O)CC1
InChIInChI=1S/C13H18FNO2S/c1-2-17-13-9-10(14)3-4-12(13)15-11-5-7-18(16)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3
InChIKeyMYCLPOZFCUIWDC-UHFFFAOYSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-ethoxy-4-fluorophenyl)-1,1-dioxothian-4-amine
CID 43730186
2-ethoxy-N-(3-ethoxycyclobutyl)-4-fluoroaniline
CID 112568490
N-(2-ethoxy-4-fluorophenyl)-1-ethylazepan-4-amine
CID 65074721
N-(2-ethoxy-4-fluorophenyl)-2,3-dihydro-1H-inden-2-amine
CID 43730188
N-(2-ethoxy-4-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 43787969
2-ethoxy-4-fluoro-N-(3-phenylcyclobutyl)aniline
CID 43730168
2-ethoxy-4-fluoro-N-(2-methylsulfonylcyclopentyl)aniline
CID 65044191
N-(2-ethoxy-4-fluorophenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43730192
3-(2-ethoxy-4-fluoroanilino)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 71975576
N-(3-bromo-5-chloro-2-ethoxyphenyl)-1-oxothian-4-amine
CID 54982002
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-(2-ethoxy-4-fluorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840390

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine?
The IUPAC name of N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine (CID 54981381) is N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine?
The canonical SMILES for N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine is CCOc1cc(F)ccc1NC1CCS(=O)CC1.
What is the InChIKey of N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine?
The InChIKey is MYCLPOZFCUIWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2S/c1-2-17-13-9-10(14)3-4-12(13)15-11-5-7-18(16)8-6-11/h3-4,9,11,15H,2,5-8H2,1H3.
What are the key properties of N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine?
N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine has a molecular weight of 271.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-4-fluorophenyl)-1-oxothian-4-amine is sourced from PubChem (CID 54981381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).