(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione

C18H18BrNOS — CID 1021094

IUPAC(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCC1
InChIInChI=1S/C18H18BrNOS/c19-16-12-15(18(22)20-10-4-5-11-20)8-9-17(16)21-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyZKOKNFSHZTVWCA-UHFFFAOYSA-N
MW376.32 g/mol
LogP4.80
Rot. Bonds4

About (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione

(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 1021094) has the molecular formula C18H18BrNOS and a molecular weight of 376.32 g/mol. Its IUPAC name is (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
PubChem CID1021094
Molecular FormulaC18H18BrNOS
Molecular Weight376.32 g/mol
Exact Mass375.03
IUPAC Name(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
SMILESS=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCC1
InChIInChI=1S/C18H18BrNOS/c19-16-12-15(18(22)20-10-4-5-11-20)8-9-17(16)21-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2
InChIKeyZKOKNFSHZTVWCA-UHFFFAOYSA-N
XLogP4.80
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.32
LogP ≤ 54.80
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

azepan-1-yl-(3-bromo-4-phenylmethoxyphenyl)methanone
CID 54793468
[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]-pyrrolidin-1-ylmethanethione
CID 3578654
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
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
(4-benzylpiperazin-1-yl)-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methanethione
CID 126374224
(3-iodo-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 172647558
(6-bromo-2-methyl-3-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 171369301

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione (CID 1021094) is (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione is S=C(c1ccc(OCc2ccccc2)c(Br)c1)N1CCCC1.
What is the InChIKey of (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is ZKOKNFSHZTVWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNOS/c19-16-12-15(18(22)20-10-4-5-11-20)8-9-17(16)21-13-14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2.
What are the key properties of (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione?
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 376.32 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 1021094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).