O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate

C20H23NOS — CID 86100498

IUPACO-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate
SMILESS=C(OC(CCc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H23NOS/c23-20(21-15-7-8-16-21)22-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2
InChIKeyBUBAHAHGZXMIBA-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.76
Rot. Bonds5

About O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate

O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate (PubChem CID 86100498) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate.

Molecular Properties

Compound NameO-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate
PubChem CID86100498
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC NameO-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate
SMILESS=C(OC(CCc1ccccc1)c1ccccc1)N1CCCC1
InChIInChI=1S/C20H23NOS/c23-20(21-15-7-8-16-21)22-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2
InChIKeyBUBAHAHGZXMIBA-UHFFFAOYSA-N
XLogP4.76
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[1-(4-cyano-2-fluorophenyl)-3-phenylpropyl] pyrrolidine-1-carbothioate
CID 134960606
O-[(E)-1,5-diphenylpent-1-en-3-yl] pyrrolidine-1-carbothioate
CID 102588584
1,3-diphenylpropyl carbamate
CID 154100927
[(1S)-1,3-diphenylpropoxy]methanethioic S-acid
CID 146180519
N-(1,3-diphenylpropoxy)-N-methylmethanamine
CID 13095117
1-O-tert-butyl 2-O-[(1R)-1,3-diphenylpropyl] (2S)-piperidine-1,2-dicarboxylate
CID 10836057
2-phenylethyl piperidine-1-carbodithioate
CID 58637360
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,5-dichlorophenyl)sulfonylpiperidine-2-carboxylate
CID 56940721
O-(1,5-diphenyl-3-sulfanylpentyl) 1-(2-oxo-2-phenylacetyl)piperidine-2-carbothioate
CID 87713844
(1-methoxy-2-phenylethyl) pyrrolidine-1-carboxylate
CID 151786501
[(1S)-1,3-diphenylpropyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 58648551
1-(azepan-1-yl)-2-phenylethanethione
CID 19832475

Frequently Asked Questions

What is the IUPAC name of O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate?
The IUPAC name of O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate (CID 86100498) is O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate.
What is the SMILES notation for O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate?
The canonical SMILES for O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate is S=C(OC(CCc1ccccc1)c1ccccc1)N1CCCC1.
What is the InChIKey of O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate?
The InChIKey is BUBAHAHGZXMIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c23-20(21-15-7-8-16-21)22-19(18-11-5-2-6-12-18)14-13-17-9-3-1-4-10-17/h1-6,9-12,19H,7-8,13-16H2.
What are the key properties of O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate?
O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate has a molecular weight of 325.48 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1,3-diphenylpropyl) pyrrolidine-1-carbothioate is sourced from PubChem (CID 86100498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).