N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine

C12H15BrFNOS — CID 54981395

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C12H15BrFNOS/c13-10-1-2-12(14)9(7-10)8-15-11-3-5-17(16)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyCYVAFFZGTVWZEU-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.59
Rot. Bonds3

About N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine

N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine (PubChem CID 54981395) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
PubChem CID54981395
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine
SMILESO=S1CCC(NCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C12H15BrFNOS/c13-10-1-2-12(14)9(7-10)8-15-11-3-5-17(16)6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyCYVAFFZGTVWZEU-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-2-nitrophenyl)methyl]-1-oxothian-4-amine
CID 114381535
N-[(2,4-difluorophenyl)methyl]-1-oxothian-4-amine
CID 55048533
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-bromophenyl)cyclobutan-1-amine
CID 63455619
N-[(5-bromo-2-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079881
N-[(5-bromo-2-fluorophenyl)methyl]-4-propan-2-ylcycloheptan-1-amine
CID 65091603
N-[(2-bromo-4-methylphenyl)methyl]-1-oxothian-4-amine
CID 113479750
N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
CID 113479791
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylthiolan-3-amine
CID 79949958
2-[4-[(5-bromo-2-fluorophenyl)methylamino]piperidin-1-yl]cyclopentan-1-ol
CID 75383943
N-[(5-bromo-2-fluorophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61221751
1-(5-bromo-2-fluorophenyl)-3-(cyclopentylamino)propan-2-one
CID 116559176

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine (CID 54981395) is N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine is O=S1CCC(NCc2cc(Br)ccc2F)CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine?
The InChIKey is CYVAFFZGTVWZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c13-10-1-2-12(14)9(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-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine has a molecular weight of 320.23 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-1-oxothian-4-amine is sourced from PubChem (CID 54981395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).