N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine

C12H15F2NO2S — CID 115767964

IUPACN-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H15F2NO2S/c13-10-4-9(5-11(14)6-10)7-15-12-2-1-3-18(16,17)8-12/h4-6,12,15H,1-3,7-8H2
InChIKeyUHMHYLGRAJBXFZ-UHFFFAOYSA-N
MW275.32 g/mol
LogP1.63
Rot. Bonds3

About N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine

N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine (PubChem CID 115767964) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
PubChem CID115767964
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine
SMILESO=S1(=O)CCCC(NCc2cc(F)cc(F)c2)C1
InChIInChI=1S/C12H15F2NO2S/c13-10-4-9(5-11(14)6-10)7-15-12-2-1-3-18(16,17)8-12/h4-6,12,15H,1-3,7-8H2
InChIKeyUHMHYLGRAJBXFZ-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-[(4-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 63910450
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothietan-3-amine
CID 165451307
N-[(3,4-dimethylphenyl)methyl]-1,1-dioxothian-3-amine
CID 63924284
N-[(5-chloro-2-fluorophenyl)methyl]-1,1-dioxothian-3-amine
CID 115762438
4-[[(1,1-dioxothian-3-yl)amino]methyl]-2-fluorobenzoic acid
CID 106700058
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
1,1-dioxo-N-(1H-pyrazol-4-ylmethyl)thian-3-amine
CID 63924406
2-chloro-4-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63922713
N-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxothian-3-amine
CID 83230750
N-[(3-methoxy-5-nitrophenyl)methyl]-1,1-dioxothian-3-amine
CID 81144605
2-[[(1,1-dioxothian-3-yl)amino]methyl]phenol
CID 63924287

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine (CID 115767964) is N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine is O=S1(=O)CCCC(NCc2cc(F)cc(F)c2)C1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine?
The InChIKey is UHMHYLGRAJBXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c13-10-4-9(5-11(14)6-10)7-15-12-2-1-3-18(16,17)8-12/h4-6,12,15H,1-3,7-8H2.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine?
N-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-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-[(3,5-difluorophenyl)methyl]-1,1-dioxothian-3-amine is sourced from PubChem (CID 115767964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).