5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide

C12H15BrN2OS — CID 112741320

IUPAC5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
SMILESCN1CCC(Oc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C12H15BrN2OS/c1-15-5-4-9(7-15)16-11-3-2-8(13)6-10(11)12(14)17/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17)
InChIKeyADCJXJGTDGOXOS-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.17
Rot. Bonds3

About 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide

5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide (PubChem CID 112741320) has the molecular formula C12H15BrN2OS and a molecular weight of 315.24 g/mol. Its IUPAC name is 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
PubChem CID112741320
Molecular FormulaC12H15BrN2OS
Molecular Weight315.24 g/mol
Exact Mass314.01
IUPAC Name5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide
SMILESCN1CCC(Oc2ccc(Br)cc2C(N)=S)C1
InChIInChI=1S/C12H15BrN2OS/c1-15-5-4-9(7-15)16-11-3-2-8(13)6-10(11)12(14)17/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17)
InChIKeyADCJXJGTDGOXOS-UHFFFAOYSA-N
XLogP2.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 1817944
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N-(5-bromo-2-ethoxybenzyl)-3-ethoxy-1-propanamine hydrochloride
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(5-Bromo-2-ethoxy-benzyl)-diethyl-amine
CID 16682467
N-(5-bromo-2-methoxybenzyl)-N-(tetrahydro-2-furanylmethyl)amine
CID 2959603
N-[2-(benzyloxy)-5-bromobenzyl]-N-(tetrahydro-2-furanylmethyl)amine
CID 2964123
CID 2983409
CID 2983409
1-[(5-Bromo-2-ethoxyphenyl)carbonothioyl]pyrrolidine
CID 974543
7-Bromo-2-[2-(dimethylamino)ethyl]-4-methyl-2,3-dihydro-1,4-benzoxazepine-5-thione
CID 13726342
7-Bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine
CID 53212901
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CID 17389718
7-Bromo-2,3,4,5-tetrahydro-1,4-benzoxazepine hydrochloride
CID 66820137

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide?
The IUPAC name of 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide (CID 112741320) is 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide?
The canonical SMILES for 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide is CN1CCC(Oc2ccc(Br)cc2C(N)=S)C1.
What is the InChIKey of 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide?
The InChIKey is ADCJXJGTDGOXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2OS/c1-15-5-4-9(7-15)16-11-3-2-8(13)6-10(11)12(14)17/h2-3,6,9H,4-5,7H2,1H3,(H2,14,17).
What are the key properties of 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide?
5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide has a molecular weight of 315.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-methylpyrrolidin-3-yl)oxybenzenecarbothioamide is sourced from PubChem (CID 112741320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).