5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C19H18Cl2N2O2S — CID 11495205

IUPAC5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)N[C@H]1CCc3ccccc31)C2
InChIInChI=1S/C19H18Cl2N2O2S/c20-15-12-7-8-23(9-13(12)16(21)18(25)17(15)24)19(26)22-14-6-5-10-3-1-2-4-11(10)14/h1-4,14,24-25H,5-9H2,(H,22,26)/t14-/m0/s1
InChIKeyLPIIIYRAVDXVKK-AWEZNQCLSA-N
MW409.34 g/mol
LogP4.32
Rot. Bonds1

About 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide

5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 11495205) has the molecular formula C19H18Cl2N2O2S and a molecular weight of 409.34 g/mol. Its IUPAC name is 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID11495205
Molecular FormulaC19H18Cl2N2O2S
Molecular Weight409.34 g/mol
Exact Mass408.05
IUPAC Name5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESOc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)N[C@H]1CCc3ccccc31)C2
InChIInChI=1S/C19H18Cl2N2O2S/c20-15-12-7-8-23(9-13(12)16(21)18(25)17(15)24)19(26)22-14-6-5-10-3-1-2-4-11(10)14/h1-4,14,24-25H,5-9H2,(H,22,26)/t14-/m0/s1
InChIKeyLPIIIYRAVDXVKK-AWEZNQCLSA-N
XLogP4.32
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.34
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

8-chloro-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 136547243
N-(2,3-dihydro-1H-inden-1-yl)-3-hydroxypiperidine-1-carboxamide
CID 110882685
2-chloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288569
2-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]benzamide
CID 26288568
N-(2,3-dihydro-1H-inden-1-yl)cyclobutanecarboxamide
CID 47129715
N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-1-carboxamide
CID 54412767
(2S)-4-(2-acetyl-5,7-dichloro-3,4-dihydro-1H-isoquinolin-6-yl)-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoic acid
CID 167698469
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-hydroxybenzamide
CID 141027232
N-[[(1S)-2,3-dihydro-1H-inden-1-yl]carbamothioyl]-2,3-dimethylbutanamide
CID 143468037
1-(2-chloro-4-methylphenyl)-3-(2,3-dihydro-1H-inden-1-yl)thiourea
CID 3726119
3-bromo-2-chloro-N-(2,3-dihydro-1H-inden-1-yl)benzamide
CID 103981419
1-(4-chlorophenyl)-3-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]thiourea
CID 8669333

Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 11495205) is 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is Oc1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)N[C@H]1CCc3ccccc31)C2.
What is the InChIKey of 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is LPIIIYRAVDXVKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2S/c20-15-12-7-8-23(9-13(12)16(21)18(25)17(15)24)19(26)22-14-6-5-10-3-1-2-4-11(10)14/h1-4,14,24-25H,5-9H2,(H,22,26)/t14-/m0/s1.
What are the key properties of 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 409.34 g/mol, XLogP of 4.32, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 11495205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).