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

C14H18N2OS — CID 101465883

IUPAC(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide
SMILESO[C@@H]1Cc2ccccc2[C@@H]1NC(=S)[C@@H]1CCCN1
InChIInChI=1S/C14H18N2OS/c17-12-8-9-4-1-2-5-10(9)13(12)16-14(18)11-6-3-7-15-11/h1-2,4-5,11-13,15,17H,3,6-8H2,(H,16,18)/t11-,12+,13-/m0/s1
InChIKeyGHTQORYVYFXGCA-XQQFMLRXSA-N
MW262.38 g/mol
LogP1.31
Rot. Bonds2

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

(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide (PubChem CID 101465883) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Name(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide
PubChem CID101465883
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide
SMILESO[C@@H]1Cc2ccccc2[C@@H]1NC(=S)[C@@H]1CCCN1
InChIInChI=1S/C14H18N2OS/c17-12-8-9-4-1-2-5-10(9)13(12)16-14(18)11-6-3-7-15-11/h1-2,4-5,11-13,15,17H,3,6-8H2,(H,16,18)/t11-,12+,13-/m0/s1
InChIKeyGHTQORYVYFXGCA-XQQFMLRXSA-N
XLogP1.31
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide?
The IUPAC name of (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide (CID 101465883) is (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide.
What is the SMILES notation for (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide?
The canonical SMILES for (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide is O[C@@H]1Cc2ccccc2[C@@H]1NC(=S)[C@@H]1CCCN1.
What is the InChIKey of (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide?
The InChIKey is GHTQORYVYFXGCA-XQQFMLRXSA-N. The full InChI is InChI=1S/C14H18N2OS/c17-12-8-9-4-1-2-5-10(9)13(12)16-14(18)11-6-3-7-15-11/h1-2,4-5,11-13,15,17H,3,6-8H2,(H,16,18)/t11-,12+,13-/m0/s1.
What are the key properties of (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide?
(2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide has a molecular weight of 262.38 g/mol, XLogP of 1.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carbothioamide is sourced from PubChem (CID 101465883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).