benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate

C15H12BrClFN3S — CID 168613311

IUPACbenzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(Cl)c(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H12BrClFN3S/c16-12-6-11(7-13(18)14(12)17)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyWHVGHSUIDUOKIB-UHFFFAOYSA-N
MW400.70 g/mol
LogP4.82
Rot. Bonds4

About benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168613311) has the molecular formula C15H12BrClFN3S and a molecular weight of 400.70 g/mol. Its IUPAC name is benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168613311
Molecular FormulaC15H12BrClFN3S
Molecular Weight400.70 g/mol
Exact Mass398.96
IUPAC Namebenzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(Cl)c(Br)c1)SCc1ccccc1
InChIInChI=1S/C15H12BrClFN3S/c16-12-6-11(7-13(18)14(12)17)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyWHVGHSUIDUOKIB-UHFFFAOYSA-N
XLogP4.82
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

benzyl N'-[(3-bromo-4-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610994
benzyl N'-[(3-chloro-5-fluoro-4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168613857
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[(3-chlorophenyl)methylideneamino]carbamimidothioate
CID 168610915
benzyl N'-[(3,5-difluoro-4-phenylmethoxyphenyl)methylideneamino]carbamimidothioate
CID 168612184
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[[4-(difluoromethoxy)-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611306
benzyl N'-[[4-[(2-chlorophenyl)methoxy]-3-fluorophenyl]methylideneamino]carbamimidothioate
CID 168611608
benzyl N'-[(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methylideneamino]carbamimidothioate
CID 168612115
(3-chlorophenyl)methyl N'-[(E)-benzylideneamino]carbamimidothioate
CID 71591151

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate (CID 168613311) is benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)c(Cl)c(Br)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is WHVGHSUIDUOKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFN3S/c16-12-6-11(7-13(18)14(12)17)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21).
What are the key properties of benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 400.70 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(3-bromo-4-chloro-5-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).