(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide

C20H19N3OS — CID 88762996

IUPAC(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
SMILESOCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1
InChIKeyLDDOEYXDUXAUEI-MRXNPFEDSA-N
MW349.46 g/mol
LogP3.75
Rot. Bonds3

About (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide

(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide (PubChem CID 88762996) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide.

Molecular Properties

Compound Name(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
PubChem CID88762996
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
SMILESOCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1
InChIKeyLDDOEYXDUXAUEI-MRXNPFEDSA-N
XLogP3.75
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 54449916
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
isoquinolin-5-ylthiourea
CID 1480924
N-(1,2,3,4-tetrahydronaphthalen-2-yl)isoquinolin-5-amine
CID 43780496
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
(3R)-3-(hydroxymethyl)-N-isoquinolin-5-ylmorpholine-4-carboxamide
CID 97433996
(2S)-2-methyl-N-(1,10-phenanthrolin-5-yl)-2,3-dihydroindole-1-carbothioamide
CID 126326019
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
N-methylisoquinolin-5-amine;hydrochloride
CID 135905265
3-(isoquinolin-5-ylamino)-2,2-dimethylpropan-1-ol
CID 81413794
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The IUPAC name of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide (CID 88762996) is (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide.
What is the SMILES notation for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The canonical SMILES for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide is OCC[C@@H]1Cc2ccccc2N1C(=S)Nc1cccc2cnccc12.
What is the InChIKey of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
The InChIKey is LDDOEYXDUXAUEI-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-11-9-16-12-14-4-1-2-7-19(14)23(16)20(25)22-18-6-3-5-15-13-21-10-8-17(15)18/h1-8,10,13,16,24H,9,11-12H2,(H,22,25)/t16-/m1/s1.
What are the key properties of (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide?
(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide has a molecular weight of 349.46 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide is sourced from PubChem (CID 88762996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).