[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione

C22H20BrNOS — CID 3578654

IUPAC[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2ccc3ccccc3c2)c(Br)c1)N1CCCC1
InChIInChI=1S/C22H20BrNOS/c23-20-14-19(22(26)24-11-3-4-12-24)9-10-21(20)25-15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-10,13-14H,3-4,11-12,15H2
InChIKeyGLMQPENKIJDTIB-UHFFFAOYSA-N
MW426.38 g/mol
LogP5.95
Rot. Bonds4

About [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione

[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 3578654) has the molecular formula C22H20BrNOS and a molecular weight of 426.38 g/mol. Its IUPAC name is [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID3578654
Molecular FormulaC22H20BrNOS
Molecular Weight426.38 g/mol
Exact Mass425.04
IUPAC Name[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2ccc3ccccc3c2)c(Br)c1)N1CCCC1
InChIInChI=1S/C22H20BrNOS/c23-20-14-19(22(26)24-11-3-4-12-24)9-10-21(20)25-15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-10,13-14H,3-4,11-12,15H2
InChIKeyGLMQPENKIJDTIB-UHFFFAOYSA-N
XLogP5.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.38
LogP ≤ 55.95
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

(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094
azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964
(3-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanethione
CID 1142376
1-(azetidin-1-yl)-2-(3-bromo-4-phenylmethoxyphenyl)ethanone
CID 155798182
(5Z)-5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-1-methyl-2-sulfanylideneimidazolidin-4-one
CID 126086070
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
[5-bromo-2-(naphthalen-2-ylmethoxy)phenyl]methanol
CID 45371588
3-bromo-4-[(3-bromophenyl)methoxy]benzenecarbothioamide
CID 82827382
[4-(naphthalen-1-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 1229325
5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
CID 3298798
1-(naphthalen-2-ylmethoxy)naphthalene
CID 132511538

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione (CID 3578654) is [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione is S=C(c1ccc(OCc2ccc3ccccc3c2)c(Br)c1)N1CCCC1.
What is the InChIKey of [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is GLMQPENKIJDTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrNOS/c23-20-14-19(22(26)24-11-3-4-12-24)9-10-21(20)25-15-16-7-8-17-5-1-2-6-18(17)13-16/h1-2,5-10,13-14H,3-4,11-12,15H2.
What are the key properties of [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione?
[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 426.38 g/mol, XLogP of 5.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 3578654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).