(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

C12H11F5N2S — CID 115564682

IUPAC(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1
InChIInChI=1S/C12H11F5N2S/c1-4(2)5-3-20-12(18-5)19-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,3H2,1-2H3,(H,18,19)/t5-/m1/s1
InChIKeyHHLGXVXNJCLGCJ-RXMQYKEDSA-N
MW310.29 g/mol
LogP3.92
Rot. Bonds2

About (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 115564682) has the molecular formula C12H11F5N2S and a molecular weight of 310.29 g/mol. Its IUPAC name is (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID115564682
Molecular FormulaC12H11F5N2S
Molecular Weight310.29 g/mol
Exact Mass310.06
IUPAC Name(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1
InChIInChI=1S/C12H11F5N2S/c1-4(2)5-3-20-12(18-5)19-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,3H2,1-2H3,(H,18,19)/t5-/m1/s1
InChIKeyHHLGXVXNJCLGCJ-RXMQYKEDSA-N
XLogP3.92
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.29
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 115564682) is (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is CC(C)[C@H]1CSC(Nc2c(F)c(F)c(F)c(F)c2F)=N1.
What is the InChIKey of (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is HHLGXVXNJCLGCJ-RXMQYKEDSA-N. The full InChI is InChI=1S/C12H11F5N2S/c1-4(2)5-3-20-12(18-5)19-11-9(16)7(14)6(13)8(15)10(11)17/h4-5H,3H2,1-2H3,(H,18,19)/t5-/m1/s1.
What are the key properties of (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 310.29 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(2,3,4,5,6-pentafluorophenyl)-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 115564682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).