6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine

C13H12N4S — CID 106948104

IUPAC6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine
SMILESNc1c(NCc2cscn2)ccc2cnccc12
InChIInChI=1S/C13H12N4S/c14-13-11-3-4-15-5-9(11)1-2-12(13)16-6-10-7-18-8-17-10/h1-5,7-8,16H,6,14H2
InChIKeyYWAPJZBHIDIDCB-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.89
Rot. Bonds3

About 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine

6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine (PubChem CID 106948104) has the molecular formula C13H12N4S and a molecular weight of 256.33 g/mol. Its IUPAC name is 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine.

Molecular Properties

Compound Name6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine
PubChem CID106948104
Molecular FormulaC13H12N4S
Molecular Weight256.33 g/mol
Exact Mass256.08
IUPAC Name6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine
SMILESNc1c(NCc2cscn2)ccc2cnccc12
InChIInChI=1S/C13H12N4S/c14-13-11-3-4-15-5-9(11)1-2-12(13)16-6-10-7-18-8-17-10/h1-5,7-8,16H,6,14H2
InChIKeyYWAPJZBHIDIDCB-UHFFFAOYSA-N
XLogP2.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.89
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-(1,3-thiazol-2-ylmethyl)isoquinoline-5,6-diamine
CID 106947735
6-N-[(4-ethylphenyl)methyl]isoquinoline-5,6-diamine
CID 106948521
4-(1,3-thiazol-4-ylmethylamino)pyridine-3-carboxylic acid
CID 81244868
2-fluoro-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830940
2-bromo-1-N-(1,3-thiazol-4-ylmethyl)benzene-1,4-diamine
CID 63830938
3-bromo-8-N-(1,3-thiazol-4-ylmethyl)quinoline-5,8-diamine
CID 106949382
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-dimethylacetamide
CID 106947627
3-[(5-aminoisoquinolin-6-yl)amino]-2,2-dimethylpropanamide
CID 106275203
1-[(5-aminoisoquinolin-6-yl)amino]-4-methylpentan-2-ol
CID 107151139
6-N-[4-(dimethylamino)butyl]isoquinoline-5,6-diamine
CID 106947959
6-N-[2-(1-methylimidazol-2-yl)ethyl]isoquinoline-5,6-diamine
CID 106947957
2-[(5-aminoisoquinolin-6-yl)amino]-N,N-diethylacetamide
CID 106948362

Frequently Asked Questions

What is the IUPAC name of 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine?
The IUPAC name of 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine (CID 106948104) is 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine.
What is the SMILES notation for 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine?
The canonical SMILES for 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine is Nc1c(NCc2cscn2)ccc2cnccc12.
What is the InChIKey of 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine?
The InChIKey is YWAPJZBHIDIDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4S/c14-13-11-3-4-15-5-9(11)1-2-12(13)16-6-10-7-18-8-17-10/h1-5,7-8,16H,6,14H2.
What are the key properties of 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine?
6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine has a molecular weight of 256.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(1,3-thiazol-4-ylmethyl)isoquinoline-5,6-diamine is sourced from PubChem (CID 106948104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).