N-isoquinolin-5-yl-3-sulfanylpropanamide

C12H12N2OS — CID 107023450

IUPACN-isoquinolin-5-yl-3-sulfanylpropanamide
SMILESO=C(CCS)Nc1cccc2cnccc12
InChIInChI=1S/C12H12N2OS/c15-12(5-7-16)14-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,16H,5,7H2,(H,14,15)
InChIKeyUYSGHFYSEGHBLH-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.49
Rot. Bonds3

About N-isoquinolin-5-yl-3-sulfanylpropanamide

N-isoquinolin-5-yl-3-sulfanylpropanamide (PubChem CID 107023450) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is N-isoquinolin-5-yl-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-3-sulfanylpropanamide
PubChem CID107023450
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC NameN-isoquinolin-5-yl-3-sulfanylpropanamide
SMILESO=C(CCS)Nc1cccc2cnccc12
InChIInChI=1S/C12H12N2OS/c15-12(5-7-16)14-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,16H,5,7H2,(H,14,15)
InChIKeyUYSGHFYSEGHBLH-UHFFFAOYSA-N
XLogP2.49
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-isoquinolin-5-ylacetamide
CID 60860768
3-(ethylamino)-N-isoquinolin-5-ylpropanamide
CID 62831440
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
3-(4-chlorophenyl)-N-isoquinolin-5-ylpropanamide
CID 29372808
2-ethoxy-N-isoquinolin-5-ylacetamide
CID 60719162
2-(4-chlorophenyl)-N-isoquinolin-5-ylacetamide
CID 8763151
N-isoquinolin-5-yl-2-(propan-2-ylamino)acetamide
CID 54924139
2-amino-N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]acetamide
CID 54928661
3-(isoquinolin-5-ylcarbamoylamino)propanoic acid
CID 61205972
N-[2-(isoquinolin-5-ylamino)-2-oxoethyl]-4-methylbenzamide
CID 29372226
N-isoquinolin-5-yl-2-morpholin-4-ylacetamide
CID 110483410
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-isoquinolin-5-ylpropanamide
CID 8763248

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-3-sulfanylpropanamide?
The IUPAC name of N-isoquinolin-5-yl-3-sulfanylpropanamide (CID 107023450) is N-isoquinolin-5-yl-3-sulfanylpropanamide.
What is the SMILES notation for N-isoquinolin-5-yl-3-sulfanylpropanamide?
The canonical SMILES for N-isoquinolin-5-yl-3-sulfanylpropanamide is O=C(CCS)Nc1cccc2cnccc12.
What is the InChIKey of N-isoquinolin-5-yl-3-sulfanylpropanamide?
The InChIKey is UYSGHFYSEGHBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c15-12(5-7-16)14-11-3-1-2-9-8-13-6-4-10(9)11/h1-4,6,8,16H,5,7H2,(H,14,15).
What are the key properties of N-isoquinolin-5-yl-3-sulfanylpropanamide?
N-isoquinolin-5-yl-3-sulfanylpropanamide has a molecular weight of 232.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-3-sulfanylpropanamide is sourced from PubChem (CID 107023450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).