4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine

C9H14F3N3OS — CID 103361150

IUPAC4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
SMILESCC(C)Oc1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-5(2)16-6-7(13)15-17-8(6)14-4-3-9(10,11)12/h5,14H,3-4H2,1-2H3,(H2,13,15)
InChIKeyQHLAKJKUULUNMQ-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.88
Rot. Bonds5

About 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine

4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine (PubChem CID 103361150) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
PubChem CID103361150
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
SMILESCC(C)Oc1c(N)nsc1NCCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-5(2)16-6-7(13)15-17-8(6)14-4-3-9(10,11)12/h5,14H,3-4H2,1-2H3,(H2,13,15)
InChIKeyQHLAKJKUULUNMQ-UHFFFAOYSA-N
XLogP2.88
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine (CID 103361150) is 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine is CC(C)Oc1c(N)nsc1NCCC(F)(F)F.
What is the InChIKey of 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
The InChIKey is QHLAKJKUULUNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-5(2)16-6-7(13)15-17-8(6)14-4-3-9(10,11)12/h5,14H,3-4H2,1-2H3,(H2,13,15).
What are the key properties of 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine?
4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine has a molecular weight of 269.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103361150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).