N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine

C18H19FN4OS — CID 90014723

IUPACN-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CSCC3
InChIInChI=1S/C18H19FN4OS/c1-10(2)24-15-7-11(19)3-4-14(15)23-18-16-12-8-25-6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyNSIAVORKAIAMSY-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.42
Rot. Bonds4

About N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine

N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine (PubChem CID 90014723) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 g/mol. Its IUPAC name is N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine.

Molecular Properties

Compound NameN-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
PubChem CID90014723
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
IUPAC NameN-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine
SMILESCC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CSCC3
InChIInChI=1S/C18H19FN4OS/c1-10(2)24-15-7-11(19)3-4-14(15)23-18-16-12-8-25-6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23)
InChIKeyNSIAVORKAIAMSY-UHFFFAOYSA-N
XLogP4.42
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The IUPAC name of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine (CID 90014723) is N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine.
What is the SMILES notation for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The canonical SMILES for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine is CC(C)Oc1cc(F)ccc1Nc1ncnc2[nH]c3c(c12)CSCC3.
What is the InChIKey of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
The InChIKey is NSIAVORKAIAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-10(2)24-15-7-11(19)3-4-14(15)23-18-16-12-8-25-6-5-13(12)22-17(16)20-9-21-18/h3-4,7,9-10H,5-6,8H2,1-2H3,(H2,20,21,22,23).
What are the key properties of N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine?
N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine has a molecular weight of 358.44 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-2-propan-2-yloxyphenyl)-12-thia-4,6,8-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-3-amine is sourced from PubChem (CID 90014723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).