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

C12H15F2NOS — CID 55048533

IUPACN-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ccc(F)cc2F)CC1
InChIInChI=1S/C12H15F2NOS/c13-10-2-1-9(12(14)7-10)8-15-11-3-5-17(16)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyOMMFAHBXSFEJDL-UHFFFAOYSA-N
MW259.32 g/mol
LogP1.97
Rot. Bonds3

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

N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine (PubChem CID 55048533) has the molecular formula C12H15F2NOS and a molecular weight of 259.32 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
PubChem CID55048533
Molecular FormulaC12H15F2NOS
Molecular Weight259.32 g/mol
Exact Mass259.08
IUPAC NameN-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2ccc(F)cc2F)CC1
InChIInChI=1S/C12H15F2NOS/c13-10-2-1-9(12(14)7-10)8-15-11-3-5-17(16)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyOMMFAHBXSFEJDL-UHFFFAOYSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,4-diamine
CID 62313669
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
CID 54981395
N-[(2,4-difluorophenyl)methyl]thietan-3-amine
CID 130654551
N-[(2,4-difluorophenyl)methyl]-4,4-dimethylcycloheptan-1-amine
CID 65083467
N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
CID 113479791
N-[(2,4-difluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091712
N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 28716417
N-[(2,4-difluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62223639
N-[[2-fluoro-4-(2,4,6-trifluorophenyl)phenyl]methyl]cyclopropanamine
CID 61033402
1-N-[(2,4-difluorophenyl)methyl]cyclohexane-1,3-diamine
CID 79459161
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine (CID 55048533) is N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine is O=S1CCC(NCc2ccc(F)cc2F)CC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is OMMFAHBXSFEJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NOS/c13-10-2-1-9(12(14)7-10)8-15-11-3-5-17(16)6-4-11/h1-2,7,11,15H,3-6,8H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine?
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 259.32 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 55048533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).