benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate

C15H14FN3S — CID 168600587

IUPACbenzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)cc1)SCc1ccccc1
InChIInChI=1S/C15H14FN3S/c16-14-8-6-12(7-9-14)10-18-19-15(17)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,19)
InChIKeyCTWLEZJOFUKTRZ-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.41
Rot. Bonds4

About benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate

benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate (PubChem CID 168600587) has the molecular formula C15H14FN3S and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate
PubChem CID168600587
Molecular FormulaC15H14FN3S
Molecular Weight287.36 g/mol
Exact Mass287.09
IUPAC Namebenzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1ccc(F)cc1)SCc1ccccc1
InChIInChI=1S/C15H14FN3S/c16-14-8-6-12(7-9-14)10-18-19-15(17)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,19)
InChIKeyCTWLEZJOFUKTRZ-UHFFFAOYSA-N
XLogP3.41
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-phenyl-6H-1,3,4-thiadiazin-2-amine
CID 667837
2-ethyl-3-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]isothiourea
CID 9604745
2-allyl-3-[(E)-(4-fluorophenyl)methyleneamino]isothiourea
CID 9604746
2-[(E)-[4-(4-fluorophenyl)sulfanylphenyl]methylideneamino]guanidine
CID 10589437
3-[(E)-benzylideneamino]-2-[[4-(trifluoromethyl)phenyl]methyl]isothiourea
CID 71591153
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
5,6-diphenyl-6H-1,3,4-thiadiazin-2-amine
CID 12332469
2-propynyl N'-(4-fluorobenzylidene)hydrazonothiocarbamate
CID 9614892
3-[(E)-benzylideneamino]-2-[(4-bromophenyl)methyl]isothiourea
CID 53248984
3-[(E)-benzylideneamino]-2-[(3-chlorophenyl)methyl]isothiourea
CID 71591151
3-[(E)-benzylideneamino]-2-(p-tolylmethyl)isothiourea
CID 71591152
Hydrazinecarboximidothioic acid, 2-(phenylmethylene)-, methyl ester
CID 9573300

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate (CID 168600587) is benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate is NC(=NN=Cc1ccc(F)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate?
The InChIKey is CTWLEZJOFUKTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3S/c16-14-8-6-12(7-9-14)10-18-19-15(17)20-11-13-4-2-1-3-5-13/h1-10H,11H2,(H2,17,19).
What are the key properties of benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate?
benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate has a molecular weight of 287.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[(4-fluorophenyl)methylideneamino]carbamimidothioate is sourced from PubChem (CID 168600587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).