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

C14H20FNO2S — CID 63922645

IUPACN-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine
SMILESCC(Cc1ccc(F)cc1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-11(9-12-4-6-13(15)7-5-12)16-14-3-2-8-19(17,18)10-14/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyBIDLXDMXFHPPPB-UHFFFAOYSA-N
MW285.38 g/mol
LogP1.92
Rot. Bonds4

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

N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine (PubChem CID 63922645) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine
PubChem CID63922645
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC NameN-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine
SMILESCC(Cc1ccc(F)cc1)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C14H20FNO2S/c1-11(9-12-4-6-13(15)7-5-12)16-14-3-2-8-19(17,18)10-14/h4-7,11,14,16H,2-3,8-10H2,1H3
InChIKeyBIDLXDMXFHPPPB-UHFFFAOYSA-N
XLogP1.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 142590741
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N-cyclohexyl-2-(2-phenylethylamino)ethanesulfonamide
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(R)-2-(2,5-difluorophenyl)-1-(1-(methylsulfonyl)piperidin-4-yl)ethanamine
CID 53324155
4-Phenethyl-1lambda~6~,4-thiazinane-1,1-dione
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(R)-N-(2-((3-Fluorobenzyl)sulfonyl)ethyl)butan-2-amine
CID 73053479
N-benzyltetrahydrothiophen-3-amine 1,1-dioxide
CID 2896541
3-(Phenethylamino)tetrahydrothiophene 1,1-dioxide
CID 415163
(2R)-2-(3-fluorophenyl)-N-methyl-1-oxothiane-2-carbothioamide
CID 45266354
(S)-N-(2((3-fluorobenzyl)sulfonyl)ethyl)butan-2-amine
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3-(Benzylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 24251361
4-(4-Methylbenzenesulfonyl)piperidine hydrochloride
CID 2761094

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine (CID 63922645) is N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine is CC(Cc1ccc(F)cc1)NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine?
The InChIKey is BIDLXDMXFHPPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-11(9-12-4-6-13(15)7-5-12)16-14-3-2-8-19(17,18)10-14/h4-7,11,14,16H,2-3,8-10H2,1H3.
What are the key properties of N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine?
N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine has a molecular weight of 285.38 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)propan-2-yl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 63922645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).