N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine

C13H17BrFNOS — CID 75408360

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine
SMILESCN(Cc1ccc(Br)c(F)c1)C1CCS(=O)CC1
InChIInChI=1S/C13H17BrFNOS/c1-16(11-4-6-18(17)7-5-11)9-10-2-3-12(14)13(15)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyCLIDVQQGNSGMTD-UHFFFAOYSA-N
MW334.25 g/mol
LogP2.93
Rot. Bonds3

About N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine

N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine (PubChem CID 75408360) has the molecular formula C13H17BrFNOS and a molecular weight of 334.25 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine
PubChem CID75408360
Molecular FormulaC13H17BrFNOS
Molecular Weight334.25 g/mol
Exact Mass333.02
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine
SMILESCN(Cc1ccc(Br)c(F)c1)C1CCS(=O)CC1
InChIInChI=1S/C13H17BrFNOS/c1-16(11-4-6-18(17)7-5-11)9-10-2-3-12(14)13(15)8-10/h2-3,8,11H,4-7,9H2,1H3
InChIKeyCLIDVQQGNSGMTD-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Bromobenzyl)thiomorpholine
CID 785841
4-(3-Bromo-4-fluorobenzyl)thiomorpholine
CID 792595
4-(4-Bromobenzyl)thiomorpholine 1,1-dioxide
CID 52325468
N-[(2-bromo-5-fluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 84592361
(3S,6R)-2-[(4-bromo-2,5-difluoro-phenyl)methyl]-3-methyl-6-phenyl-thiazinane 1,1-dioxide
CID 118222984
4-[1-(4-Fluorophenyl)propyl]-1,4-thiazinane 1-oxide
CID 56794030
4-[(4-Bromo-3-fluorophenyl)methyl]-1,4-thiazepane 1,1-dioxide
CID 71863179
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 71979168
1-(4-bromo-2-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide
CID 72147880
N-[(2-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine
CID 75408179
N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine
CID 86795965
4-[(1S)-1-(4-fluorophenyl)propyl]-1,4-thiazinane 1-oxide
CID 95632821

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine (CID 75408360) is N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine is CN(Cc1ccc(Br)c(F)c1)C1CCS(=O)CC1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine?
The InChIKey is CLIDVQQGNSGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNOS/c1-16(11-4-6-18(17)7-5-11)9-10-2-3-12(14)13(15)8-10/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine has a molecular weight of 334.25 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-N-methyl-1-oxothian-4-amine is sourced from PubChem (CID 75408360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).