[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate

C16H14F3N3S — CID 71591153

IUPAC[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccccc1)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3S/c17-16(18,19)14-8-6-13(7-9-14)11-23-15(20)22-21-10-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,22)/b21-10+
InChIKeyIPXNIDWNWSNPOE-UFFVCSGVSA-N
MW337.37 g/mol
LogP4.29
Rot. Bonds4

About [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate

[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate (PubChem CID 71591153) has the molecular formula C16H14F3N3S and a molecular weight of 337.37 g/mol. Its IUPAC name is [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate.

Molecular Properties

Compound Name[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate
PubChem CID71591153
Molecular FormulaC16H14F3N3S
Molecular Weight337.37 g/mol
Exact Mass337.09
IUPAC Name[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate
SMILESN/C(=N\N=C\c1ccccc1)SCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H14F3N3S/c17-16(18,19)14-8-6-13(7-9-14)11-23-15(20)22-21-10-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,22)/b21-10+
InChIKeyIPXNIDWNWSNPOE-UFFVCSGVSA-N
XLogP4.29
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.29
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
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
5-[4-(trifluoromethyl)phenyl]-6H-1,3,4-thiadiazin-2-amine;hydrobromide
CID 140187077
benzaldehyde-S-benzylisothiosemicarbazone
CID 129835565

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The IUPAC name of [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate (CID 71591153) is [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate.
What is the SMILES notation for [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The canonical SMILES for [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate is N/C(=N\N=C\c1ccccc1)SCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate?
The InChIKey is IPXNIDWNWSNPOE-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H14F3N3S/c17-16(18,19)14-8-6-13(7-9-14)11-23-15(20)22-21-10-12-4-2-1-3-5-12/h1-10H,11H2,(H2,20,22)/b21-10+.
What are the key properties of [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate?
[4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate has a molecular weight of 337.37 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)phenyl]methyl N'-[(E)-benzylideneamino]carbamimidothioate is sourced from PubChem (CID 71591153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).