6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine

C14H17N3O2S — CID 106947989

IUPAC6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
SMILESNc1c(NCC2CCS(=O)(=O)C2)ccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c15-14-12-3-5-16-8-11(12)1-2-13(14)17-7-10-4-6-20(18,19)9-10/h1-3,5,8,10,17H,4,6-7,9,15H2
InChIKeyCBTMSOSVDLPZDQ-UHFFFAOYSA-N
MW291.38 g/mol
LogP1.66
Rot. Bonds3

About 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine

6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine (PubChem CID 106947989) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
PubChem CID106947989
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine
SMILESNc1c(NCC2CCS(=O)(=O)C2)ccc2cnccc12
InChIInChI=1S/C14H17N3O2S/c15-14-12-3-5-16-8-11(12)1-2-13(14)17-7-10-4-6-20(18,19)9-10/h1-3,5,8,10,17H,4,6-7,9,15H2
InChIKeyCBTMSOSVDLPZDQ-UHFFFAOYSA-N
XLogP1.66
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-N-(oxan-4-ylmethyl)isoquinoline-5,6-diamine
CID 106948100
4-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-3-carboxylic acid
CID 81243983
6-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)isoquinoline-5,6-diamine
CID 106948205
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877
6-N-(1-cyclopropylbutan-2-yl)isoquinoline-5,6-diamine
CID 106948121
methyl 2-amino-3-[(1,1-dioxothiolan-3-yl)methylamino]benzoate
CID 115545812
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
6-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-2,3-diamine
CID 113316900
5-N-[(1,1-dioxothiolan-3-yl)methyl]-4-pyridin-4-yl-1,2-thiazole-3,5-diamine
CID 103359263

Frequently Asked Questions

What is the IUPAC name of 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine?
The IUPAC name of 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine (CID 106947989) is 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine is Nc1c(NCC2CCS(=O)(=O)C2)ccc2cnccc12.
What is the InChIKey of 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine?
The InChIKey is CBTMSOSVDLPZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-14-12-3-5-16-8-11(12)1-2-13(14)17-7-10-4-6-20(18,19)9-10/h1-3,5,8,10,17H,4,6-7,9,15H2.
What are the key properties of 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine?
6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine has a molecular weight of 291.38 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(1,1-dioxothiolan-3-yl)methyl]isoquinoline-5,6-diamine is sourced from PubChem (CID 106947989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).