N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine

C14H20BrNOS — CID 86795965

IUPACN-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine
SMILESCN(CCc1cccc(Br)c1)C1CCS(=O)CC1
InChIInChI=1S/C14H20BrNOS/c1-16(14-6-9-18(17)10-7-14)8-5-12-3-2-4-13(15)11-12/h2-4,11,14H,5-10H2,1H3
InChIKeySCHBZAOKSXWCAW-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.83
Rot. Bonds4

About N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine

N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine (PubChem CID 86795965) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine.

Molecular Properties

Compound NameN-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine
PubChem CID86795965
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine
SMILESCN(CCc1cccc(Br)c1)C1CCS(=O)CC1
InChIInChI=1S/C14H20BrNOS/c1-16(14-6-9-18(17)10-7-14)8-5-12-3-2-4-13(15)11-12/h2-4,11,14H,5-10H2,1H3
InChIKeySCHBZAOKSXWCAW-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine?
The IUPAC name of N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine (CID 86795965) is N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine.
What is the SMILES notation for N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine?
The canonical SMILES for N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine is CN(CCc1cccc(Br)c1)C1CCS(=O)CC1.
What is the InChIKey of N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine?
The InChIKey is SCHBZAOKSXWCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-16(14-6-9-18(17)10-7-14)8-5-12-3-2-4-13(15)11-12/h2-4,11,14H,5-10H2,1H3.
What are the key properties of N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine?
N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine has a molecular weight of 330.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenyl)ethyl]-N-methyl-1-oxothian-4-amine is sourced from PubChem (CID 86795965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).