N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide

C18H19N5S — CID 166954294

IUPACN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
SMILESCn1cc(-c2ccc3cnc(NC(=S)C4CCCN4)cc3c2)cn1
InChIInChI=1S/C18H19N5S/c1-23-11-15(10-21-23)12-4-5-13-9-20-17(8-14(13)7-12)22-18(24)16-3-2-6-19-16/h4-5,7-11,16,19H,2-3,6H2,1H3,(H,20,22,24)
InChIKeyIVPIHHCVUFNGCK-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.13
Rot. Bonds3

About N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide (PubChem CID 166954294) has the molecular formula C18H19N5S and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
PubChem CID166954294
Molecular FormulaC18H19N5S
Molecular Weight337.45 g/mol
Exact Mass337.14
IUPAC NameN-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide
SMILESCn1cc(-c2ccc3cnc(NC(=S)C4CCCN4)cc3c2)cn1
InChIInChI=1S/C18H19N5S/c1-23-11-15(10-21-23)12-4-5-13-9-20-17(8-14(13)7-12)22-18(24)16-3-2-6-19-16/h4-5,7-11,16,19H,2-3,6H2,1H3,(H,20,22,24)
InChIKeyIVPIHHCVUFNGCK-UHFFFAOYSA-N
XLogP3.13
TPSA54.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-1-carboxamide
CID 168793398
6-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]isoquinolin-3-amine
CID 166954628
2-(4-cyclopropylpiperidin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 155241408
N-[1-(1-cyclopropylpiperidin-4-yl)ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 166954586
N-[2-(1-methylpyrazol-4-yl)-1,6-naphthyridin-7-yl]piperidine-2-carboxamide
CID 138589589
6-(1-methylpyrazol-4-yl)-N-[(3S)-3-pyrrolidin-1-ylbut-1-en-2-yl]isoquinolin-3-amine
CID 166954289
6-(1-methylpyrazol-4-yl)-N-[1-[1-(3-pyrrolidin-1-ylprop-1-en-2-yl)piperidin-4-yl]ethenyl]isoquinolin-3-amine
CID 166954852
2-[4-[1-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]ethenyl]piperidin-1-yl]ethanol
CID 166702386
2-(1-methylpiperidin-4-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1,3-oxazole-5-carboxamide
CID 146617128
N-[1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethenyl]-6-(1-methylpyrazol-4-yl)isoquinolin-3-amine
CID 142575205
(Z)-4-methyl-3-[[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]amino]-4-pyrrolidin-1-ylpent-2-ene-1-thiol
CID 166954545
3-(hydroxymethyl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 166702449

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide?
The IUPAC name of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide (CID 166954294) is N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide?
The canonical SMILES for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide is Cn1cc(-c2ccc3cnc(NC(=S)C4CCCN4)cc3c2)cn1.
What is the InChIKey of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide?
The InChIKey is IVPIHHCVUFNGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S/c1-23-11-15(10-21-23)12-4-5-13-9-20-17(8-14(13)7-12)22-18(24)16-3-2-6-19-16/h4-5,7-11,16,19H,2-3,6H2,1H3,(H,20,22,24).
What are the key properties of N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide?
N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide has a molecular weight of 337.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 166954294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).