benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate

C20H18F3N5S — CID 168613567

IUPACbenzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C20H18F3N5S/c1-28-17(11-18(27-28)20(21,22)23)16-10-6-5-9-15(16)12-25-26-19(24)29-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,24,26)
InChIKeyXODCVNJYWCUWDU-UHFFFAOYSA-N
MW417.46 g/mol
LogP4.69
Rot. Bonds5

About benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613567) has the molecular formula C20H18F3N5S and a molecular weight of 417.46 g/mol. Its IUPAC name is benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613567
Molecular FormulaC20H18F3N5S
Molecular Weight417.46 g/mol
Exact Mass417.12
IUPAC Namebenzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate
SMILESCn1nc(C(F)(F)F)cc1-c1ccccc1C=NN=C(N)SCc1ccccc1
InChIInChI=1S/C20H18F3N5S/c1-28-17(11-18(27-28)20(21,22)23)16-10-6-5-9-15(16)12-25-26-19(24)29-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,24,26)
InChIKeyXODCVNJYWCUWDU-UHFFFAOYSA-N
XLogP4.69
TPSA68.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate (CID 168613567) is benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate is Cn1nc(C(F)(F)F)cc1-c1ccccc1C=NN=C(N)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is XODCVNJYWCUWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5S/c1-28-17(11-18(27-28)20(21,22)23)16-10-6-5-9-15(16)12-25-26-19(24)29-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H2,24,26).
What are the key properties of benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 417.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).