butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate

C12H15BrF2N2S — CID 70928896

IUPACbutan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
SMILESCCC(C)S/C(N)=N/Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2S/c1-3-7(2)18-12(16)17-6-8-4-9(13)11(15)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H2,16,17)
InChIKeyHGFSWJFLBLHMFL-UHFFFAOYSA-N
MW337.23 g/mol
LogP4.07
Rot. Bonds4

About butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate

butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate (PubChem CID 70928896) has the molecular formula C12H15BrF2N2S and a molecular weight of 337.23 g/mol. Its IUPAC name is butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namebutan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
PubChem CID70928896
Molecular FormulaC12H15BrF2N2S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Namebutan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
SMILESCCC(C)S/C(N)=N/Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2N2S/c1-3-7(2)18-12(16)17-6-8-4-9(13)11(15)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H2,16,17)
InChIKeyHGFSWJFLBLHMFL-UHFFFAOYSA-N
XLogP4.07
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913560
N-[(2-bromo-5-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913562
N-[(5-bromo-2-fluorophenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913563
N-[(3-bromo-2-fluoro-5-methylphenyl)methyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 50913703
(4aR,7aS)-7a-(3-bromo-5-fluorophenyl)-4a,5,6,7-tetrahydro-4H-cyclopenta[d][1,3]thiazin-2-amine
CID 57827560
(+/-)-(4aR*,8aS*)-8a-(5-bromo-2,4-difluorophenyl)-4a,5,6,7,8,8a-hexahydro-4H-benzo[d][1,3]thiazin-2-ylamine
CID 57827731
(4S)-4-(5-bromo-2,4-difluorophenyl)-4,6-dimethyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 57948941
(S)-4-(5-bromo-2,4-difluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 57948952
(S)-4-(3-bromo-4-fluorophenyl)-4-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 57948959
4-(5-Bromo-2,4-difluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 58377040
4-(3-Bromo-4-fluorophenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine
CID 67025986
8a-(5-Bromo-2,4-difluorophenyl)-4,4a,5,6,7,8-hexahydro-3,1-benzothiazin-2-amine
CID 68444322

Frequently Asked Questions

What is the IUPAC name of butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The IUPAC name of butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate (CID 70928896) is butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The canonical SMILES for butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate is CCC(C)S/C(N)=N/Cc1cc(Br)c(F)cc1F.
What is the InChIKey of butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The InChIKey is HGFSWJFLBLHMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2N2S/c1-3-7(2)18-12(16)17-6-8-4-9(13)11(15)5-10(8)14/h4-5,7H,3,6H2,1-2H3,(H2,16,17).
What are the key properties of butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate has a molecular weight of 337.23 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 70928896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).