benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate

C16H13BrF3N3OS — CID 168612489

IUPACbenzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OC(F)(F)F)cc1Br)SCc1ccccc1
InChIInChI=1S/C16H13BrF3N3OS/c17-14-8-13(24-16(18,19)20)7-6-12(14)9-22-23-15(21)25-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23)
InChIKeyKWAQPRJUGOBWPW-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.93
Rot. Bonds5

About benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612489) has the molecular formula C16H13BrF3N3OS and a molecular weight of 432.27 g/mol. Its IUPAC name is benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612489
Molecular FormulaC16H13BrF3N3OS
Molecular Weight432.27 g/mol
Exact Mass430.99
IUPAC Namebenzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(OC(F)(F)F)cc1Br)SCc1ccccc1
InChIInChI=1S/C16H13BrF3N3OS/c17-14-8-13(24-16(18,19)20)7-6-12(14)9-22-23-15(21)25-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23)
InChIKeyKWAQPRJUGOBWPW-UHFFFAOYSA-N
XLogP4.93
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612491
benzyl N'-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168611202
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(4-methoxy-2-methylphenyl)methylideneamino]carbamimidothioate
CID 168611160
benzyl N'-[(4-bromo-2,3-dimethylphenyl)methylideneamino]carbamimidothioate
CID 168613776
benzyl N'-[(5-bromo-2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 168600608
benzyl N'-[(3-bromo-2,5-dichlorophenyl)methylideneamino]carbamimidothioate
CID 168613228
benzyl N'-[[2,4-bis(prop-2-enoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612332
benzyl N'-[[3-hydroxy-5-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168613626
benzyl N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168612752
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613363

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate (CID 168612489) is benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(OC(F)(F)F)cc1Br)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is KWAQPRJUGOBWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N3OS/c17-14-8-13(24-16(18,19)20)7-6-12(14)9-22-23-15(21)25-10-11-4-2-1-3-5-11/h1-9H,10H2,(H2,21,23).
What are the key properties of benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 432.27 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-bromo-4-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).