1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate

C11H14BrFN2S — CID 142379237

IUPAC1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2S/c1-7(16-11(14)15-2)5-8-6-9(12)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3,(H2,14,15)
InChIKeyTVBXJPVNQLUMCH-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.20
Rot. Bonds3

About 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate

1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate (PubChem CID 142379237) has the molecular formula C11H14BrFN2S and a molecular weight of 305.22 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate
PubChem CID142379237
Molecular FormulaC11H14BrFN2S
Molecular Weight305.22 g/mol
Exact Mass304.00
IUPAC Name1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate
SMILESC/N=C(\N)SC(C)Cc1cc(Br)ccc1F
InChIInChI=1S/C11H14BrFN2S/c1-7(16-11(14)15-2)5-8-6-9(12)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3,(H2,14,15)
InChIKeyTVBXJPVNQLUMCH-UHFFFAOYSA-N
XLogP3.20
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(S)-4-(3-bromo-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 57948959
[(E)-3-(5-bromo-2,4-difluorophenyl)but-2-enyl] carbamimidothioate
CID 58376918
4-(3-Bromo-4-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 67025986
(4S)-4-(5-bromo-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 68543239
4-(5-Bromo-2-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 68543247
propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
CID 70928893
propyl N'-[(3-bromo-4-fluorophenyl)methyl]carbamimidothioate
CID 70928895
butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
CID 70928896
3-(5-Bromo-2,4-difluorophenyl)but-2-enyl carbamimidothioate
CID 76770202
(S)-4-(5-bromo-2-fluorophenyl)-4-methyl-4H-1,3-thiazin-2-amine
CID 118866370
4-(5-Bromo-2-fluorophenyl)-4-methyl-1,3-thiazin-2-amine
CID 118866372
(4R,6R)-4-(5-bromo-2-fluorophenyl)-5,5-difluoro-4,6-dimethyl-6H-1,3-thiazin-2-amine
CID 126488079

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate (CID 142379237) is 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate is C/N=C(\N)SC(C)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate?
The InChIKey is TVBXJPVNQLUMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2S/c1-7(16-11(14)15-2)5-8-6-9(12)3-4-10(8)13/h3-4,6-7H,5H2,1-2H3,(H2,14,15).
What are the key properties of 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate?
1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate has a molecular weight of 305.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)propan-2-yl N'-methylcarbamimidothioate is sourced from PubChem (CID 142379237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).