1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

C13H19BrN2O2S — CID 105181281

IUPAC1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1cncc(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19BrN2O2S/c1-15-13(5-10-2-3-19(17,18)9-10)6-11-4-12(14)8-16-7-11/h4,7-8,10,13,15H,2-3,5-6,9H2,1H3
InChIKeySJBSJCYTHOEEEH-UHFFFAOYSA-N
MW347.28 g/mol
LogP1.80
Rot. Bonds5

About 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine

1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (PubChem CID 105181281) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
PubChem CID105181281
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
SMILESCNC(Cc1cncc(Br)c1)CC1CCS(=O)(=O)C1
InChIInChI=1S/C13H19BrN2O2S/c1-15-13(5-10-2-3-19(17,18)9-10)6-11-4-12(14)8-16-7-11/h4,7-8,10,13,15H,2-3,5-6,9H2,1H3
InChIKeySJBSJCYTHOEEEH-UHFFFAOYSA-N
XLogP1.80
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dichlorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105136564
1-(1,1-dioxothiolan-3-yl)-3-(1-ethylpyrazol-4-yl)-N-methylpropan-2-amine
CID 105114914
1-(3-bromo-4-methoxyphenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105111135
1-(1,1-dioxothiolan-3-yl)-N-methyl-3-thiophen-3-ylpropan-2-amine
CID 105137616
1-(3-chloro-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 103043029
3-(5-bromo-3-pyridinyl)-2-(1,1-dioxothiolan-3-yl)propan-1-ol
CID 113456071
1-(2,5-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine
CID 105105332
1-(1,1-dioxothiolan-3-yl)-N-methylhexan-2-amine
CID 105125639
2-(5-bromo-3-pyridinyl)-1-cyclopentyl-N-methylethanamine
CID 104801480
1-(3-bromo-4-fluorophenyl)-3-(1,1-dioxothiolan-3-yl)-N-ethylpropan-2-amine
CID 105111662
1-(5-bromo-3-pyridinyl)-N-methylnonan-2-amine
CID 105036982
N-[(5-bromo-3-pyridinyl)methyl]-1,1-dioxothian-3-amine
CID 104796937

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine (CID 105181281) is 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is CNC(Cc1cncc(Br)c1)CC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
The InChIKey is SJBSJCYTHOEEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-15-13(5-10-2-3-19(17,18)9-10)6-11-4-12(14)8-16-7-11/h4,7-8,10,13,15H,2-3,5-6,9H2,1H3.
What are the key properties of 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine?
1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine has a molecular weight of 347.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-pyridinyl)-3-(1,1-dioxothiolan-3-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 105181281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).