[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium

C16H20F3N4OS+ — CID 7176609

IUPAC[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
SMILESO[C@@H](C[NH2+]CCNc1nccc(C(F)(F)F)n1)CSc1ccccc1
InChIInChI=1S/C16H19F3N4OS/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyZMHPJEUQVNFNNB-LBPRGKRZSA-O
MW373.42 g/mol
LogP1.62
Rot. Bonds9

About [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium

[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium (PubChem CID 7176609) has the molecular formula C16H20F3N4OS+ and a molecular weight of 373.42 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
PubChem CID7176609
Molecular FormulaC16H20F3N4OS+
Molecular Weight373.42 g/mol
Exact Mass373.13
IUPAC Name[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium
SMILESO[C@@H](C[NH2+]CCNc1nccc(C(F)(F)F)n1)CSc1ccccc1
InChIInChI=1S/C16H19F3N4OS/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/p+1/t12-/m0/s1
InChIKeyZMHPJEUQVNFNNB-LBPRGKRZSA-O
XLogP1.62
TPSA74.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The IUPAC name of [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium (CID 7176609) is [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium.
What is the SMILES notation for [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The canonical SMILES for [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium is O[C@@H](C[NH2+]CCNc1nccc(C(F)(F)F)n1)CSc1ccccc1.
What is the InChIKey of [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
The InChIKey is ZMHPJEUQVNFNNB-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H19F3N4OS/c17-16(18,19)14-6-7-21-15(23-14)22-9-8-20-10-12(24)11-25-13-4-2-1-3-5-13/h1-7,12,20,24H,8-11H2,(H,21,22,23)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium?
[(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium has a molecular weight of 373.42 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-phenylsulfanylpropyl]-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]azanium is sourced from PubChem (CID 7176609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).