benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate

C23H27F3N4S — CID 168613585

IUPACbenzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(CCN2CCC(C(F)(F)F)CC2)c1)SCc1ccccc1
InChIInChI=1S/C23H27F3N4S/c24-23(25,26)21-10-13-30(14-11-21)12-9-18-7-4-8-20(15-18)16-28-29-22(27)31-17-19-5-2-1-3-6-19/h1-8,15-16,21H,9-14,17H2,(H2,27,29)
InChIKeyUFJSNEUJGWZNBN-UHFFFAOYSA-N
MW448.56 g/mol
LogP5.09
Rot. Bonds7

About benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate

benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate (PubChem CID 168613585) has the molecular formula C23H27F3N4S and a molecular weight of 448.56 g/mol. Its IUPAC name is benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate.

Molecular Properties

Compound Namebenzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate
PubChem CID168613585
Molecular FormulaC23H27F3N4S
Molecular Weight448.56 g/mol
Exact Mass448.19
IUPAC Namebenzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate
SMILESNC(=NN=Cc1cccc(CCN2CCC(C(F)(F)F)CC2)c1)SCc1ccccc1
InChIInChI=1S/C23H27F3N4S/c24-23(25,26)21-10-13-30(14-11-21)12-9-18-7-4-8-20(15-18)16-28-29-22(27)31-17-19-5-2-1-3-6-19/h1-8,15-16,21H,9-14,17H2,(H2,27,29)
InChIKeyUFJSNEUJGWZNBN-UHFFFAOYSA-N
XLogP5.09
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate?
The IUPAC name of benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate (CID 168613585) is benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate.
What is the SMILES notation for benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate?
The canonical SMILES for benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate is NC(=NN=Cc1cccc(CCN2CCC(C(F)(F)F)CC2)c1)SCc1ccccc1.
What is the InChIKey of benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate?
The InChIKey is UFJSNEUJGWZNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4S/c24-23(25,26)21-10-13-30(14-11-21)12-9-18-7-4-8-20(15-18)16-28-29-22(27)31-17-19-5-2-1-3-6-19/h1-8,15-16,21H,9-14,17H2,(H2,27,29).
What are the key properties of benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate?
benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate has a molecular weight of 448.56 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N'-[[3-[2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]phenyl]methylideneamino]carbamimidothioate is sourced from PubChem (CID 168613585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).