N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine

C14H19F2NO2S — CID 60942214

IUPACN-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
SMILESCC(Cc1c(F)cccc1F)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19F2NO2S/c1-10(9-12-13(15)3-2-4-14(12)16)17-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3
InChIKeyHIYYGZMSAKFWBL-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.06
Rot. Bonds4

About N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine

N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine (PubChem CID 60942214) has the molecular formula C14H19F2NO2S and a molecular weight of 303.37 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
PubChem CID60942214
Molecular FormulaC14H19F2NO2S
Molecular Weight303.37 g/mol
Exact Mass303.11
IUPAC NameN-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine
SMILESCC(Cc1c(F)cccc1F)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H19F2NO2S/c1-10(9-12-13(15)3-2-4-14(12)16)17-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3
InChIKeyHIYYGZMSAKFWBL-UHFFFAOYSA-N
XLogP2.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,6-difluorophenyl)propan-2-yl]-4-propan-2-ylcyclohexan-1-amine
CID 63449895
1,1-dioxo-N-(4-phenylbutan-2-yl)thian-4-amine
CID 43511639
N-[1-(2,6-difluorophenyl)propan-2-yl]cyclopropanecarboxamide
CID 61027207
3-[1-(2,6-difluorophenyl)propan-2-ylamino]pyrrolidine-2,5-dione
CID 54866793
N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylthian-3-amine
CID 79957855
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105190645
N-[1-(2-fluorophenyl)propan-2-yl]cycloheptanamine
CID 115592320
N-[1-(2-fluorophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 43177596
1-(2,6-difluorophenyl)-N-[(1,1-dioxothian-4-yl)methyl]ethanamine
CID 75441562
1-(2,6-difluorophenyl)-N-propan-2-ylpropan-2-amine
CID 60942715
N-(1-naphthalen-1-ylethyl)-1,1-dioxothian-4-amine
CID 43511636
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine (CID 60942214) is N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine is CC(Cc1c(F)cccc1F)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine?
The InChIKey is HIYYGZMSAKFWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2S/c1-10(9-12-13(15)3-2-4-14(12)16)17-11-5-7-20(18,19)8-6-11/h2-4,10-11,17H,5-9H2,1H3.
What are the key properties of N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine?
N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine has a molecular weight of 303.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)propan-2-yl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 60942214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).