benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

C16H12F5N3S — CID 168612894

IUPACbenzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(C(F)(F)F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C16H12F5N3S/c17-12-6-11(7-13(18)14(12)16(19,20)21)8-23-24-15(22)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24)
InChIKeyRNMZMRZWCNAPMU-UHFFFAOYSA-N
MW373.35 g/mol
LogP4.57
Rot. Bonds4

About benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (PubChem CID 168612894) has the molecular formula C16H12F5N3S and a molecular weight of 373.35 g/mol. Its IUPAC name is benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
PubChem CID168612894
Molecular FormulaC16H12F5N3S
Molecular Weight373.35 g/mol
Exact Mass373.07
IUPAC Namebenzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cc(F)c(C(F)(F)F)c(F)c1)SCc1ccccc1
InChIInChI=1S/C16H12F5N3S/c17-12-6-11(7-13(18)14(12)16(19,20)21)8-23-24-15(22)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24)
InChIKeyRNMZMRZWCNAPMU-UHFFFAOYSA-N
XLogP4.57
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 54.57
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

2-ethyl-3-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]isothiourea
CID 9604745
2-allyl-3-[(E)-(4-fluorophenyl)methyleneamino]isothiourea
CID 9604746
3-[(E)-benzylideneamino]-2-[[4-(trifluoromethyl)phenyl]methyl]isothiourea
CID 71591153
Benzaldehyde 3-benzylisothiosemicarbazone
CID 9602279
2-propynyl N'-(4-fluorobenzylidene)hydrazonothiocarbamate
CID 9614892
5-Phenyl-3-{[4-(trifluoromethyl)benzylidene]amino}-1,3-thiazolidin-2-iminium bromide
CID 146037795
3-[(E)-benzylideneamino]-2-(p-tolylmethyl)isothiourea
CID 71591152
(E)-N-[(E)-(4-fluorophenyl)methylideneamino]-4-phenyl-5H-1,3-thiazol-2-imine
CID 172943376
S-Ethylthiocarbamate 3-fluorobenzylidenehydrazone
CID 9603803
prop-2-ynyl N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidothioate
CID 42549508
prop-2-ynyl N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidothioate
CID 56691946
benzaldehyde-S-benzylisothiosemicarbazone
CID 129835565

Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate (CID 168612894) is benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cc(F)c(C(F)(F)F)c(F)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
The InChIKey is RNMZMRZWCNAPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N3S/c17-12-6-11(7-13(18)14(12)16(19,20)21)8-23-24-15(22)25-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,22,24).
What are the key properties of benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate has a molecular weight of 373.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3,5-difluoro-4-(trifluoromethyl)phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168612894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).