benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate

C15H11BrF3N3S — CID 168612506

IUPACbenzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(F)cc(Br)c(F)c1F)SCc1ccccc1
InChIInChI=1S/C15H11BrF3N3S/c16-11-6-12(17)10(13(18)14(11)19)7-21-22-15(20)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,20,22)
InChIKeyNVLPVMOFSOEJDJ-UHFFFAOYSA-N
MW402.24 g/mol
LogP4.45
Rot. Bonds4

About benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168612506) has the molecular formula C15H11BrF3N3S and a molecular weight of 402.24 g/mol. Its IUPAC name is benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168612506
Molecular FormulaC15H11BrF3N3S
Molecular Weight402.24 g/mol
Exact Mass400.98
IUPAC Namebenzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(F)cc(Br)c(F)c1F)SCc1ccccc1
InChIInChI=1S/C15H11BrF3N3S/c16-11-6-12(17)10(13(18)14(11)19)7-21-22-15(20)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,20,22)
InChIKeyNVLPVMOFSOEJDJ-UHFFFAOYSA-N
XLogP4.45
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate (CID 168612506) is benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1c(F)cc(Br)c(F)c1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is NVLPVMOFSOEJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3N3S/c16-11-6-12(17)10(13(18)14(11)19)7-21-22-15(20)23-8-9-4-2-1-3-5-9/h1-7H,8H2,(H2,20,22).
What are the key properties of benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 402.24 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-bromo-2,3,6-trifluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).