5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide

C14H19BrN2OS — CID 114892254

IUPAC5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCCC1CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-17-7-2-3-11(17)6-8-18-13-5-4-10(15)9-12(13)14(16)19/h4-5,9,11H,2-3,6-8H2,1H3,(H2,16,19)
InChIKeyKLJBIBZUFXIVHX-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.95
Rot. Bonds5

About 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide

5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide (PubChem CID 114892254) has the molecular formula C14H19BrN2OS and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
PubChem CID114892254
Molecular FormulaC14H19BrN2OS
Molecular Weight343.29 g/mol
Exact Mass342.04
IUPAC Name5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide
SMILESCN1CCCC1CCOc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C14H19BrN2OS/c1-17-7-2-3-11(17)6-8-18-13-5-4-10(15)9-12(13)14(16)19/h4-5,9,11H,2-3,6-8H2,1H3,(H2,16,19)
InChIKeyKLJBIBZUFXIVHX-UHFFFAOYSA-N
XLogP2.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.95
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

4-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarbothioamide
CID 114903767
2-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]-1-methylpiperidine
CID 107912332
3-fluoro-4-[2-(1-methylpiperidin-2-yl)ethoxy]benzenecarbothioamide
CID 107912273
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
5-bromo-2-[3-(oxolan-2-yl)propoxy]benzenecarbothioamide
CID 83146040
5-bromo-2-[(1-methylpiperidin-2-yl)methoxy]benzenecarboximidamide
CID 114893352
5-bromo-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzenecarbothioamide
CID 102740127
4-bromo-3-[2-(1-methylpiperidin-2-yl)ethoxy]aniline
CID 107911011
1-[4-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-N-ethylethanamine
CID 82956092
3-chloro-4-[2-(1-methylpyrrolidin-2-yl)ethoxy]aniline
CID 61102885
5-bromo-2-(5-hydroxypentoxy)benzenecarbothioamide
CID 83145351
5-bromo-2-[2-(dimethylamino)ethoxy]benzenecarbothioamide
CID 20992605

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide (CID 114892254) is 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide is CN1CCCC1CCOc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide?
The InChIKey is KLJBIBZUFXIVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2OS/c1-17-7-2-3-11(17)6-8-18-13-5-4-10(15)9-12(13)14(16)19/h4-5,9,11H,2-3,6-8H2,1H3,(H2,16,19).
What are the key properties of 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide?
5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide has a molecular weight of 343.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzenecarbothioamide is sourced from PubChem (CID 114892254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).