5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine

C14H15BrN2O2S — CID 106537654

IUPAC5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
SMILESO=S1(=O)CCC(Nc2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C14H15BrN2O2S/c15-13-3-1-2-12-11(13)4-7-16-14(12)17-10-5-8-20(18,19)9-6-10/h1-4,7,10H,5-6,8-9H2,(H,16,17)
InChIKeyZBBFCPYQXZNOBH-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.99
Rot. Bonds2

About 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine

5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine (PubChem CID 106537654) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
PubChem CID106537654
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine
SMILESO=S1(=O)CCC(Nc2nccc3c(Br)cccc23)CC1
InChIInChI=1S/C14H15BrN2O2S/c15-13-3-1-2-12-11(13)4-7-16-14(12)17-10-5-8-20(18,19)9-6-10/h1-4,7,10H,5-6,8-9H2,(H,16,17)
InChIKeyZBBFCPYQXZNOBH-UHFFFAOYSA-N
XLogP2.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-(1-cyclopropylpyrrolidin-3-yl)isoquinolin-1-amine
CID 106538206
3-bromo-N-(1,1-dioxothiolan-3-yl)pyridin-2-amine
CID 61373712
3-[(5-bromoisoquinolin-1-yl)amino]piperidine-2,6-dione
CID 106538978
N'-(5-bromoisoquinolin-1-yl)-N-cyclopropylethane-1,2-diamine
CID 106540509
1-N-(5-bromoisoquinolin-1-yl)-2,2-dimethylcyclobutane-1,3-diamine
CID 106543608
5-bromo-N-(2-cyclopropylethyl)isoquinolin-1-amine
CID 106538925
3-bromo-N-(1,1-dioxothian-3-yl)pyridin-2-amine
CID 63922588
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-4,6-diamine
CID 114072004
N-cyclopentyl-5-methoxyisoquinolin-1-amine
CID 106537183
5-bromo-4-[(1,1-dioxothian-4-yl)amino]-1H-pyrimidin-6-one
CID 137015423
3-bromo-N-(1,1-dioxothian-4-yl)-5-methylpyridin-2-amine
CID 105366729
5-bromo-4-N-(1,1-dioxothian-4-yl)pyrimidine-2,4-diamine
CID 80789953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine?
The IUPAC name of 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine (CID 106537654) is 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine?
The canonical SMILES for 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine is O=S1(=O)CCC(Nc2nccc3c(Br)cccc23)CC1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine?
The InChIKey is ZBBFCPYQXZNOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c15-13-3-1-2-12-11(13)4-7-16-14(12)17-10-5-8-20(18,19)9-6-10/h1-4,7,10H,5-6,8-9H2,(H,16,17).
What are the key properties of 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine?
5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine has a molecular weight of 355.26 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(1,1-dioxothian-4-yl)isoquinolin-1-amine is sourced from PubChem (CID 106537654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).