N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine

C15H23FN2O2S — CID 43648817

IUPACN-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCNC(C)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-4-17-11(2)12-5-6-15(14(16)9-12)18(3)13-7-8-21(19,20)10-13/h5-6,9,11,13,17H,4,7-8,10H2,1-3H3
InChIKeyMIWIBEZJMXWGSJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.12
Rot. Bonds5

About N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 43648817) has the molecular formula C15H23FN2O2S and a molecular weight of 314.43 g/mol. Its IUPAC name is N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID43648817
Molecular FormulaC15H23FN2O2S
Molecular Weight314.43 g/mol
Exact Mass314.15
IUPAC NameN-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCCNC(C)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1
InChIInChI=1S/C15H23FN2O2S/c1-4-17-11(2)12-5-6-15(14(16)9-12)18(3)13-7-8-21(19,20)10-13/h5-6,9,11,13,17H,4,7-8,10H2,1-3H3
InChIKeyMIWIBEZJMXWGSJ-UHFFFAOYSA-N
XLogP2.12
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-4-[1-(ethylamino)ethyl]-2-fluoro-N-methylaniline
CID 43284607
N-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 78935007
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614154
N-[2-fluoro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648979
N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N,2-dimethyloxolan-3-amine
CID 82739889
N-[1-(3,4-difluorophenyl)ethyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 51073903
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184140
3-[(1R)-1-(3,4-difluorophenyl)ethyl]-1-[(3R)-1,1-dioxothiolan-3-yl]-1-methylurea
CID 94184138
N-methyl-1,1-dioxo-N-[2-[1-(propylamino)ethyl]phenyl]thiolan-3-amine
CID 43648827
N-[2-chloro-4-[(propan-2-ylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 81147444
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]acetamide
CID 47024784

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 43648817) is N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine is CCNC(C)c1ccc(N(C)C2CCS(=O)(=O)C2)c(F)c1.
What is the InChIKey of N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is MIWIBEZJMXWGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2S/c1-4-17-11(2)12-5-6-15(14(16)9-12)18(3)13-7-8-21(19,20)10-13/h5-6,9,11,13,17H,4,7-8,10H2,1-3H3.
What are the key properties of N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 314.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(ethylamino)ethyl]-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 43648817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).