2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide

C14H17BrFN3OS — CID 107535265

IUPAC2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(C(N)=S)c(Br)c2F)C(C)(C)C1=O
InChIInChI=1S/C14H17BrFN3OS/c1-14(2)13(20)18(3)6-7-19(14)9-5-4-8(12(17)21)10(15)11(9)16/h4-5H,6-7H2,1-3H3,(H2,17,21)
InChIKeyWUBCHUWOIVBAFQ-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.28
Rot. Bonds2

About 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide

2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide (PubChem CID 107535265) has the molecular formula C14H17BrFN3OS and a molecular weight of 374.28 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
PubChem CID107535265
Molecular FormulaC14H17BrFN3OS
Molecular Weight374.28 g/mol
Exact Mass373.03
IUPAC Name2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide
SMILESCN1CCN(c2ccc(C(N)=S)c(Br)c2F)C(C)(C)C1=O
InChIInChI=1S/C14H17BrFN3OS/c1-14(2)13(20)18(3)6-7-19(14)9-5-4-8(12(17)21)10(15)11(9)16/h4-5H,6-7H2,1-3H3,(H2,17,21)
InChIKeyWUBCHUWOIVBAFQ-UHFFFAOYSA-N
XLogP2.28
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.28
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

2-bromo-3-fluoro-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzenecarbothioamide
CID 107535468
2-bromo-4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluorobenzenecarbothioamide
CID 107535507
4-(2-amino-5-bromo-4-fluorophenyl)-1,3,3-trimethylpiperazin-2-one
CID 116736119
2-bromo-4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535489
2-bromo-4-(4-ethylpiperidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107534771
2-bromo-4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorobenzenecarbothioamide
CID 107535486
2-bromo-4-(2,6-dimethylthiomorpholin-4-yl)-3-fluorobenzenecarbothioamide
CID 107535152
2-bromo-3-fluoro-4-hydroxybenzenecarbothioamide
CID 136919975
2-bromo-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorobenzenecarbothioamide
CID 107535065
4-(2-amino-3,5-difluorophenyl)-1,3,3-trimethylpiperazin-2-one
CID 115507159
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-bromo-3-fluorobenzenecarbothioamide
CID 107535460
1-(3-bromo-4-carbamothioyl-2-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 107535479

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The IUPAC name of 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide (CID 107535265) is 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The canonical SMILES for 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide is CN1CCN(c2ccc(C(N)=S)c(Br)c2F)C(C)(C)C1=O.
What is the InChIKey of 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
The InChIKey is WUBCHUWOIVBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN3OS/c1-14(2)13(20)18(3)6-7-19(14)9-5-4-8(12(17)21)10(15)11(9)16/h4-5H,6-7H2,1-3H3,(H2,17,21).
What are the key properties of 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide?
2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide has a molecular weight of 374.28 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-(2,2,4-trimethyl-3-oxopiperazin-1-yl)benzenecarbothioamide is sourced from PubChem (CID 107535265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).