isoquinoline-5-carbothialdehyde

C10H7NS — CID 143050226

IUPACisoquinoline-5-carbothialdehyde
SMILESS=Cc1cccc2cnccc12
InChIInChI=1S/C10H7NS/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKeyZRDKNDOZDSINTI-UHFFFAOYSA-N
MW173.24 g/mol
LogP2.58
Rot. Bonds1

About isoquinoline-5-carbothialdehyde

isoquinoline-5-carbothialdehyde (PubChem CID 143050226) has the molecular formula C10H7NS and a molecular weight of 173.24 g/mol. Its IUPAC name is isoquinoline-5-carbothialdehyde.

Molecular Properties

Compound Nameisoquinoline-5-carbothialdehyde
PubChem CID143050226
Molecular FormulaC10H7NS
Molecular Weight173.24 g/mol
Exact Mass173.03
IUPAC Nameisoquinoline-5-carbothialdehyde
SMILESS=Cc1cccc2cnccc12
InChIInChI=1S/C10H7NS/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKeyZRDKNDOZDSINTI-UHFFFAOYSA-N
XLogP2.58
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3,8-phenanthroline
CID 13064691
N-hydroxy-N'-isoquinolin-5-ylmethanimidamide
CID 20763601
CID 159683901
CID 159683901
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
hydron;isoquinoline-5-carbonitrile
CID 174960346
isoquinolin-5-ylthiourea
CID 1480924
methyl 4-isoquinolin-5-ylbut-3-enoate
CID 170501081
2-isoquinolin-5-ylaniline
CID 62812627
ethane;isoquinolin-5-amine
CID 143675367
butanedioic acid;isoquinolin-5-amine
CID 158729130
isoquinolin-5-ylboronic acid
CID 599474
N-(pyridin-3-ylmethyl)isoquinolin-5-amine
CID 43681304

Frequently Asked Questions

What is the IUPAC name of isoquinoline-5-carbothialdehyde?
The IUPAC name of isoquinoline-5-carbothialdehyde (CID 143050226) is isoquinoline-5-carbothialdehyde.
What is the SMILES notation for isoquinoline-5-carbothialdehyde?
The canonical SMILES for isoquinoline-5-carbothialdehyde is S=Cc1cccc2cnccc12.
What is the InChIKey of isoquinoline-5-carbothialdehyde?
The InChIKey is ZRDKNDOZDSINTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NS/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H.
What are the key properties of isoquinoline-5-carbothialdehyde?
isoquinoline-5-carbothialdehyde has a molecular weight of 173.24 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline-5-carbothialdehyde is sourced from PubChem (CID 143050226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).