N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide

C19H17N2OS+ — CID 142512857

IUPACN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide
SMILESO[C@@H]1Cc2ccccc2[C@@H]1NC(=S)c1ccc2ccccc2[nH+]1
InChIInChI=1S/C19H16N2OS/c22-17-11-13-6-1-3-7-14(13)18(17)21-19(23)16-10-9-12-5-2-4-8-15(12)20-16/h1-10,17-18,22H,11H2,(H,21,23)/p+1/t17-,18+/m1/s1
InChIKeyFPKNHJOCCRJXPE-MSOLQXFVSA-O
MW321.43 g/mol
LogP2.58
Rot. Bonds2

About N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide

N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide (PubChem CID 142512857) has the molecular formula C19H17N2OS+ and a molecular weight of 321.43 g/mol. Its IUPAC name is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide
PubChem CID142512857
Molecular FormulaC19H17N2OS+
Molecular Weight321.43 g/mol
Exact Mass321.11
IUPAC NameN-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide
SMILESO[C@@H]1Cc2ccccc2[C@@H]1NC(=S)c1ccc2ccccc2[nH+]1
InChIInChI=1S/C19H16N2OS/c22-17-11-13-6-1-3-7-14(13)18(17)21-19(23)16-10-9-12-5-2-4-8-15(12)20-16/h1-10,17-18,22H,11H2,(H,21,23)/p+1/t17-,18+/m1/s1
InChIKeyFPKNHJOCCRJXPE-MSOLQXFVSA-O
XLogP2.58
TPSA46.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide?
The IUPAC name of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide (CID 142512857) is N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide.
What is the SMILES notation for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide?
The canonical SMILES for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide is O[C@@H]1Cc2ccccc2[C@@H]1NC(=S)c1ccc2ccccc2[nH+]1.
What is the InChIKey of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide?
The InChIKey is FPKNHJOCCRJXPE-MSOLQXFVSA-O. The full InChI is InChI=1S/C19H16N2OS/c22-17-11-13-6-1-3-7-14(13)18(17)21-19(23)16-10-9-12-5-2-4-8-15(12)20-16/h1-10,17-18,22H,11H2,(H,21,23)/p+1/t17-,18+/m1/s1.
What are the key properties of N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide?
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide has a molecular weight of 321.43 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]quinolin-1-ium-2-carbothioamide is sourced from PubChem (CID 142512857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).