benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate

C15H12F2IN3S — CID 168612035

IUPACbenzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(I)ccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C15H12F2IN3S/c16-12-6-7-13(18)11(14(12)17)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyIMPNJETWZXPGII-UHFFFAOYSA-N
MW431.25 g/mol
LogP4.15
Rot. Bonds4

About benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate (PubChem CID 168612035) has the molecular formula C15H12F2IN3S and a molecular weight of 431.25 g/mol. Its IUPAC name is benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate
PubChem CID168612035
Molecular FormulaC15H12F2IN3S
Molecular Weight431.25 g/mol
Exact Mass430.98
IUPAC Namebenzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1c(I)ccc(F)c1F)SCc1ccccc1
InChIInChI=1S/C15H12F2IN3S/c16-12-6-7-13(18)11(14(12)17)8-20-21-15(19)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,19,21)
InChIKeyIMPNJETWZXPGII-UHFFFAOYSA-N
XLogP4.15
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.25
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N'-[(2,6-difluoro-4-iodophenyl)methylideneamino]carbamimidothioate
CID 168611369
benzyl N'-[(2,3-dichloro-5,6-difluorophenyl)methylideneamino]carbamimidothioate
CID 168612088
benzyl N'-[(2,6-difluoro-3-methylphenyl)methylideneamino]carbamimidothioate
CID 168611244
benzyl N'-[[2,3-difluoro-6-(trifluoromethoxy)phenyl]methylideneamino]carbamimidothioate
CID 168613363
benzyl N'-[(3,6-dichloro-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168611229
benzyl N'-[(3,5-difluoro-2,4-dihydroxyphenyl)methylideneamino]carbamimidothioate
CID 168612501
benzyl N'-[(4-bromo-2-fluorophenyl)methylideneamino]carbamimidothioate
CID 168610956
benzyl N'-[(3-ethoxy-2,4-difluorophenyl)methylideneamino]carbamimidothioate
CID 168611269
benzyl N'-[(2-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 172938914
benzyl N'-[[3-fluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
CID 168611142
benzyl N'-[[2-[(2,3-difluorophenoxy)methyl]phenyl]methylideneamino]carbamimidothioate
CID 168611644
benzyl N'-[(3-iodo-2-methoxyphenyl)methylideneamino]carbamimidothioate
CID 168613390

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate (CID 168612035) is benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1c(I)ccc(F)c1F)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate?
The InChIKey is IMPNJETWZXPGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2IN3S/c16-12-6-7-13(18)11(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'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate has a molecular weight of 431.25 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(2,3-difluoro-6-iodophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).