(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C20H19N3OS — CID 54449916

IUPAC(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOC[C@@H]1Cc2ccccc2CN1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-13-17-10-14-4-1-2-5-16(14)12-23(17)20(25)22-19-7-3-6-15-11-21-9-8-18(15)19/h1-9,11,17,24H,10,12-13H2,(H,22,25)/t17-/m0/s1
InChIKeyWUFDCTBUWLIZKK-KRWDZBQOSA-N
MW349.46 g/mol
LogP3.35
Rot. Bonds2

About (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 54449916) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID54449916
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOC[C@@H]1Cc2ccccc2CN1C(=S)Nc1cccc2cnccc12
InChIInChI=1S/C20H19N3OS/c24-13-17-10-14-4-1-2-5-16(14)12-23(17)20(25)22-19-7-3-6-15-11-21-9-8-18(15)19/h1-9,11,17,24H,10,12-13H2,(H,22,25)/t17-/m0/s1
InChIKeyWUFDCTBUWLIZKK-KRWDZBQOSA-N
XLogP3.35
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-hydroxyethyl)-N-isoquinolin-5-yl-2,3-dihydroindole-1-carbothioamide
CID 88762996
(3R)-3-(hydroxymethyl)-N-isoquinolin-5-ylmorpholine-4-carboxamide
CID 97433996
isoquinolin-5-ylthiourea
CID 1480924
N-(1,2,3,4-tetrahydronaphthalen-2-yl)isoquinolin-5-amine
CID 43780496
1-cyclopropyl-3-isoquinolin-5-ylthiourea
CID 27012724
1-[2-[2-(hydroxymethyl)piperidin-1-yl]ethyl]-3-isoquinolin-5-ylurea
CID 118783725
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-isoquinolin-5-ylthiourea
CID 98684119
N-(isoquinolin-5-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 104694147
N-isoquinolin-5-yl-3,3-dimethylbutanamide
CID 29371824
1-(3,4-dimethylphenyl)-3-isoquinolin-5-ylthiourea
CID 2361774
3-(isoquinolin-5-ylamino)-2,2-dimethylpropan-1-ol
CID 81413794
N-isoquinolin-5-yl-3-sulfanylpropanamide
CID 107023450

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 54449916) is (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is OC[C@@H]1Cc2ccccc2CN1C(=S)Nc1cccc2cnccc12.
What is the InChIKey of (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is WUFDCTBUWLIZKK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-13-17-10-14-4-1-2-5-16(14)12-23(17)20(25)22-19-7-3-6-15-11-21-9-8-18(15)19/h1-9,11,17,24H,10,12-13H2,(H,22,25)/t17-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 349.46 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-N-isoquinolin-5-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 54449916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).