1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

C16H20F3N3O4S — CID 52949230

IUPAC1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20F3N3O4S/c1-2-10-11(23)12(24)13(25)14(26-10)21-15(27)22-20-7-8-3-5-9(6-4-8)16(17,18)19/h3-7,10-14,23-25H,2H2,1H3,(H2,21,22,27)/b20-7+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyRAXUFWOPLRCUPY-GRZRYXLMSA-N
MW407.41 g/mol
LogP0.72
Rot. Bonds4

About 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea

1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (PubChem CID 52949230) has the molecular formula C16H20F3N3O4S and a molecular weight of 407.41 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
PubChem CID52949230
Molecular FormulaC16H20F3N3O4S
Molecular Weight407.41 g/mol
Exact Mass407.11
IUPAC Name1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
SMILESCC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C16H20F3N3O4S/c1-2-10-11(23)12(24)13(25)14(26-10)21-15(27)22-20-7-8-3-5-9(6-4-8)16(17,18)19/h3-7,10-14,23-25H,2H2,1H3,(H2,21,22,27)/b20-7+/t10-,11-,12+,13-,14-/m1/s1
InChIKeyRAXUFWOPLRCUPY-GRZRYXLMSA-N
XLogP0.72
TPSA106.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea (CID 52949230) is 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C(F)(F)F)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
The InChIKey is RAXUFWOPLRCUPY-GRZRYXLMSA-N. The full InChI is InChI=1S/C16H20F3N3O4S/c1-2-10-11(23)12(24)13(25)14(26-10)21-15(27)22-20-7-8-3-5-9(6-4-8)16(17,18)19/h3-7,10-14,23-25H,2H2,1H3,(H2,21,22,27)/b20-7+/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea?
1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea has a molecular weight of 407.41 g/mol, XLogP of 0.72, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5S,6R)-6-ethyl-3,4,5-trihydroxyoxan-2-yl]-3-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 52949230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).