N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine

C15H18N2O2S — CID 104503849

IUPACN-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cncc3ccccc23)CC1
InChIInChI=1S/C15H18N2O2S/c18-20(19)7-5-14(6-8-20)17-11-13-10-16-9-12-3-1-2-4-15(12)13/h1-4,9-10,14,17H,5-8,11H2
InChIKeyCYTMMRXBIWMTLQ-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.90
Rot. Bonds3

About N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine

N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine (PubChem CID 104503849) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
PubChem CID104503849
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC NameN-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCc2cncc3ccccc23)CC1
InChIInChI=1S/C15H18N2O2S/c18-20(19)7-5-14(6-8-20)17-11-13-10-16-9-12-3-1-2-4-15(12)13/h1-4,9-10,14,17H,5-8,11H2
InChIKeyCYTMMRXBIWMTLQ-UHFFFAOYSA-N
XLogP1.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-ethylphenyl)methyl]-1,1-dioxothian-4-amine
CID 62391393
1-(4-aminophenyl)sulfonyl-N-(isoquinolin-4-ylmethyl)piperidin-4-amine
CID 89245444
1-[[(1,1-dioxothian-4-yl)amino]methyl]naphthalen-2-ol
CID 43615080
N-(3-isoquinolin-4-ylpropyl)cyclopropanamine
CID 64506104
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
N-(isoquinolin-4-ylmethyl)-2,4-dimethylcyclohexan-1-amine
CID 115907309
N-(isoquinolin-5-ylmethyl)cyclopentanamine
CID 55119141
N-(1H-indol-7-ylmethyl)-1,1-dioxothian-4-amine
CID 102909509
3-ethyl-N-(isoquinolin-4-ylmethyl)-2-methylcyclopentan-1-amine
CID 104503926
N-(isoquinolin-5-ylmethyl)cyclooctanamine
CID 62822995
2-cyclobutyl-N-(isoquinolin-4-ylmethyl)ethanamine
CID 115748530
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine (CID 104503849) is N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCc2cncc3ccccc23)CC1.
What is the InChIKey of N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine?
The InChIKey is CYTMMRXBIWMTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c18-20(19)7-5-14(6-8-20)17-11-13-10-16-9-12-3-1-2-4-15(12)13/h1-4,9-10,14,17H,5-8,11H2.
What are the key properties of N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine?
N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine has a molecular weight of 290.39 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-4-ylmethyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 104503849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).