[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione

C22H21NOS — CID 1229325

IUPAC[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2cccc3ccccc23)cc1)N1CCCC1
InChIInChI=1S/C22H21NOS/c25-22(23-14-3-4-15-23)18-10-12-20(13-11-18)24-16-19-8-5-7-17-6-1-2-9-21(17)19/h1-2,5-13H,3-4,14-16H2
InChIKeyHRUNNCUJPFPUSE-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.19
Rot. Bonds4

About [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione

[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 1229325) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID1229325
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2cccc3ccccc23)cc1)N1CCCC1
InChIInChI=1S/C22H21NOS/c25-22(23-14-3-4-15-23)18-10-12-20(13-11-18)24-16-19-8-5-7-17-6-1-2-9-21(17)19/h1-2,5-13H,3-4,14-16H2
InChIKeyHRUNNCUJPFPUSE-UHFFFAOYSA-N
XLogP5.19
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.19
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

CID 67883357
CID 67883357
1-(phenoxymethyl)naphthalene
CID 588110
4-(naphthalen-1-ylmethoxy)benzohydrazide
CID 91683225
(4-benzylpiperazin-1-yl)-[4-[(2-fluorophenyl)methoxy]phenyl]methanethione
CID 3390791
2-[[4-(4-methylpiperidine-1-carbothioyl)phenoxy]methyl]benzonitrile
CID 1260894
4-(naphthalen-1-ylmethoxy)-N-phenylaniline
CID 145256438
2-naphthalen-1-yl-1-pyrrolidin-1-ylethanone
CID 905345
2-chloro-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126186089
4-[4-(naphthalen-1-ylmethoxy)phenyl]sulfonylmorpholine
CID 7612861
[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 3578654
(1S)-1-[4-(naphthalen-1-ylmethoxy)phenyl]ethanamine
CID 78933581
[3-(piperidine-1-carbothioyl)phenyl] naphthalene-1-carboxylate
CID 1002973

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione (CID 1229325) is [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione is S=C(c1ccc(OCc2cccc3ccccc23)cc1)N1CCCC1.
What is the InChIKey of [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is HRUNNCUJPFPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c25-22(23-14-3-4-15-23)18-10-12-20(13-11-18)24-16-19-8-5-7-17-6-1-2-9-21(17)19/h1-2,5-13H,3-4,14-16H2.
What are the key properties of [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 347.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1229325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).