N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine

C14H20FNOS — CID 114830841

IUPACN-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine
SMILESCC(Cc1cccc(F)c1)NC1CCS(=O)CC1
InChIInChI=1S/C14H20FNOS/c1-11(9-12-3-2-4-13(15)10-12)16-14-5-7-18(17)8-6-14/h2-4,10-11,14,16H,5-9H2,1H3
InChIKeyAYCWTUQVAILXLZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.26
Rot. Bonds4

About N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine

N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine (PubChem CID 114830841) has the molecular formula C14H20FNOS and a molecular weight of 269.38 g/mol. Its IUPAC name is N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine
PubChem CID114830841
Molecular FormulaC14H20FNOS
Molecular Weight269.38 g/mol
Exact Mass269.12
IUPAC NameN-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine
SMILESCC(Cc1cccc(F)c1)NC1CCS(=O)CC1
InChIInChI=1S/C14H20FNOS/c1-11(9-12-3-2-4-13(15)10-12)16-14-5-7-18(17)8-6-14/h2-4,10-11,14,16H,5-9H2,1H3
InChIKeyAYCWTUQVAILXLZ-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-fluorophenyl)propan-2-yl]cyclopropanamine
CID 115704573
N-[1-(3-chlorophenyl)propan-2-yl]-1-oxothian-4-amine
CID 54981472
N-[1-(3-fluorophenyl)propan-2-yl]-1-methylsulfonylpiperidin-4-amine
CID 115708819
N-[1-(3-fluorophenyl)propan-2-yl]-3,3,5,5-tetramethylcyclohexan-1-amine
CID 114830677
N-[1-(3-fluorophenyl)propan-2-yl]-1,2-dimethylpiperidin-4-amine
CID 115723737
3-[1-(3-fluorophenyl)propan-2-ylamino]cyclohexan-1-ol
CID 113260471
N-[4-(3-fluorophenyl)-2,3-dimethylbutyl]cyclopropanamine
CID 81016597
N-[1-(3-fluorophenyl)propan-2-yl]-2,3-dihydro-1H-inden-1-amine
CID 115708061
3-(3-fluorophenyl)-N-(1-phenylpropan-2-yl)cyclobutan-1-amine
CID 63010559
N-[1-(3-chlorophenyl)propan-2-yl]cyclopentanamine
CID 43694776
N-[1-(3-bromophenyl)propan-2-yl]cyclopentanamine
CID 82262667
3-[1-(3-fluorophenyl)propan-2-ylamino]-2,2-dimethylcyclobutan-1-ol
CID 115977773

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine?
The IUPAC name of N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine (CID 114830841) is N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine.
What is the SMILES notation for N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine?
The canonical SMILES for N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine is CC(Cc1cccc(F)c1)NC1CCS(=O)CC1.
What is the InChIKey of N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine?
The InChIKey is AYCWTUQVAILXLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNOS/c1-11(9-12-3-2-4-13(15)10-12)16-14-5-7-18(17)8-6-14/h2-4,10-11,14,16H,5-9H2,1H3.
What are the key properties of N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine?
N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine has a molecular weight of 269.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-fluorophenyl)propan-2-yl]-1-oxothian-4-amine is sourced from PubChem (CID 114830841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).