4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine

C16H18F6N6S — CID 154331402

IUPAC4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine
SMILESCC(F)(F)c1nc(C2=NC(N)(C3CC(F)(F)C3)N/C(=N/C3CC(F)(F)C3)N2)cs1
InChIInChI=1S/C16H18F6N6S/c1-13(17,18)11-25-9(6-29-11)10-26-12(24-8-4-15(21,22)5-8)28-16(23,27-10)7-2-14(19,20)3-7/h6-8H,2-5,23H2,1H3,(H2,24,26,27,28)
InChIKeyHSHIIBOXKKHEMP-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.01
Rot. Bonds4

About 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine

4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine (PubChem CID 154331402) has the molecular formula C16H18F6N6S and a molecular weight of 440.42 g/mol. Its IUPAC name is 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine.

Molecular Properties

Compound Name4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine
PubChem CID154331402
Molecular FormulaC16H18F6N6S
Molecular Weight440.42 g/mol
Exact Mass440.12
IUPAC Name4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine
SMILESCC(F)(F)c1nc(C2=NC(N)(C3CC(F)(F)C3)N/C(=N/C3CC(F)(F)C3)N2)cs1
InChIInChI=1S/C16H18F6N6S/c1-13(17,18)11-25-9(6-29-11)10-26-12(24-8-4-15(21,22)5-8)28-16(23,27-10)7-2-14(19,20)3-7/h6-8H,2-5,23H2,1H3,(H2,24,26,27,28)
InChIKeyHSHIIBOXKKHEMP-UHFFFAOYSA-N
XLogP3.01
TPSA87.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine?
The IUPAC name of 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine (CID 154331402) is 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine.
What is the SMILES notation for 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine?
The canonical SMILES for 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine is CC(F)(F)c1nc(C2=NC(N)(C3CC(F)(F)C3)N/C(=N/C3CC(F)(F)C3)N2)cs1.
What is the InChIKey of 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine?
The InChIKey is HSHIIBOXKKHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F6N6S/c1-13(17,18)11-25-9(6-29-11)10-26-12(24-8-4-15(21,22)5-8)28-16(23,27-10)7-2-14(19,20)3-7/h6-8H,2-5,23H2,1H3,(H2,24,26,27,28).
What are the key properties of 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine?
4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine has a molecular weight of 440.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-difluorocyclobutyl)-2-(3,3-difluorocyclobutyl)imino-6-[2-(1,1-difluoroethyl)-1,3-thiazol-4-yl]-1,3-dihydro-1,3,5-triazin-4-amine is sourced from PubChem (CID 154331402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).