3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate

C20H30F3N3S — CID 72546761

IUPAC3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate
SMILESN/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIInChI=1S/C20H30F3N3S/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26/h8-11H,1-7,12-16H2,(H2,24,25)
InChIKeyRLQSEYDCCHGXGP-UHFFFAOYSA-N
MW401.54 g/mol
LogP4.95
Rot. Bonds9

About 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate

3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate (PubChem CID 72546761) has the molecular formula C20H30F3N3S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate.

Molecular Properties

Compound Name3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate
PubChem CID72546761
Molecular FormulaC20H30F3N3S
Molecular Weight401.54 g/mol
Exact Mass401.21
IUPAC Name3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate
SMILESN/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1
InChIInChI=1S/C20H30F3N3S/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26/h8-11H,1-7,12-16H2,(H2,24,25)
InChIKeyRLQSEYDCCHGXGP-UHFFFAOYSA-N
XLogP4.95
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate?
The IUPAC name of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate (CID 72546761) is 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate.
What is the SMILES notation for 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate?
The canonical SMILES for 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate is N/C(=N/CCCCc1ccc(C(F)(F)F)cc1)SCCCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate?
The InChIKey is RLQSEYDCCHGXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3S/c21-20(22,23)18-10-8-17(9-11-18)7-2-3-12-25-19(24)27-16-6-15-26-13-4-1-5-14-26/h8-11H,1-7,12-16H2,(H2,24,25).
What are the key properties of 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate?
3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate has a molecular weight of 401.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-ylpropyl N'-[4-[4-(trifluoromethyl)phenyl]butyl]carbamimidothioate is sourced from PubChem (CID 72546761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).