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

C11H13BrF2N2S — CID 70928893

IUPACpropyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
SMILESCCCS/C(N)=N\Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H13BrF2N2S/c1-2-3-17-11(15)16-6-7-4-8(12)10(14)5-9(7)13/h4-5H,2-3,6H2,1H3,(H2,15,16)
InChIKeyFNGDYZPQXQTRHK-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.69
Rot. Bonds4

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

propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate (PubChem CID 70928893) has the molecular formula C11H13BrF2N2S and a molecular weight of 323.21 g/mol. Its IUPAC name is propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate.

Molecular Properties

Compound Namepropyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
PubChem CID70928893
Molecular FormulaC11H13BrF2N2S
Molecular Weight323.21 g/mol
Exact Mass322.00
IUPAC Namepropyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate
SMILESCCCS/C(N)=N\Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C11H13BrF2N2S/c1-2-3-17-11(15)16-6-7-4-8(12)10(14)5-9(7)13/h4-5H,2-3,6H2,1H3,(H2,15,16)
InChIKeyFNGDYZPQXQTRHK-UHFFFAOYSA-N
XLogP3.69
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The IUPAC name of propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate (CID 70928893) is propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate.
What is the SMILES notation for propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The canonical SMILES for propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate is CCCS/C(N)=N\Cc1cc(Br)c(F)cc1F.
What is the InChIKey of propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
The InChIKey is FNGDYZPQXQTRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2N2S/c1-2-3-17-11(15)16-6-7-4-8(12)10(14)5-9(7)13/h4-5H,2-3,6H2,1H3,(H2,15,16).
What are the key properties of propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate?
propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate has a molecular weight of 323.21 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N'-[(5-bromo-2,4-difluorophenyl)methyl]carbamimidothioate is sourced from PubChem (CID 70928893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).