N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine

C12H15F2NO2S — CID 43614880

IUPACN-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cc(F)ccc2F)CC1
InChIInChI=1S/C12H15F2NO2S/c13-10-1-2-12(14)9(7-10)8-15-11-3-5-18(16,17)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyLFYVZNATUKBNLB-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.63
Rot. Bonds3

About N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine

N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine (PubChem CID 43614880) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
PubChem CID43614880
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC NameN-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cc(F)ccc2F)CC1
InChIInChI=1S/C12H15F2NO2S/c13-10-1-2-12(14)9(7-10)8-15-11-3-5-18(16,17)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyLFYVZNATUKBNLB-UHFFFAOYSA-N
XLogP1.63
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]methyl]cyclopropanamine
CID 43581752
N-[(4-fluoro-2-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 62125242
1-(2,5-difluorophenyl)-2-[(1,1-dioxothian-4-yl)amino]ethanol
CID 60910082
2-[[(1,1-dioxothiolan-3-yl)amino]methyl]-4-fluorobenzonitrile
CID 107903650
1-[4-[(2,5-difluorophenyl)methylamino]piperidin-1-yl]ethanone
CID 43745932
4-[[(1,1-dioxothian-4-yl)amino]methyl]-2,6-difluorophenol
CID 79891410
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
N-[(2,5-difluorophenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 63793739
3-[(2,5-difluorophenyl)methylamino]cyclohexan-1-ol
CID 43751094
N-[(2,5-difluorophenyl)methyl]-1-prop-2-ynylpiperidin-4-amine
CID 55236856
N-[[2-(2,4-difluorophenyl)sulfanyl-5-fluorophenyl]methyl]cyclopropanamine
CID 63807461

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine (CID 43614880) is N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2cc(F)ccc2F)CC1.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine?
The InChIKey is LFYVZNATUKBNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-10-1-2-12(14)9(7-10)8-15-11-3-5-18(16,17)6-4-11/h1-2,7,11,15H,3-6,8H2.
What are the key properties of N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine?
N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine has a molecular weight of 275.32 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 43614880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).