(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide

C10H14F3N3OS — CID 92823839

IUPAC(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
SMILESC[C@@H]1CCC2=NN(C(N)=S)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C10H14F3N3OS/c1-5-2-3-7-6(4-5)9(17,10(11,12)13)16(15-7)8(14)18/h5-6,17H,2-4H2,1H3,(H2,14,18)/t5-,6-,9+/m1/s1
InChIKeyUVWFEYOHPLEJSI-KCRUCZTKSA-N
MW281.30 g/mol
LogP1.59
Rot. Bonds

About (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide

(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide (PubChem CID 92823839) has the molecular formula C10H14F3N3OS and a molecular weight of 281.30 g/mol. Its IUPAC name is (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide.

Molecular Properties

Compound Name(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
PubChem CID92823839
Molecular FormulaC10H14F3N3OS
Molecular Weight281.30 g/mol
Exact Mass281.08
IUPAC Name(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide
SMILESC[C@@H]1CCC2=NN(C(N)=S)[C@@](O)(C(F)(F)F)[C@@H]2C1
InChIInChI=1S/C10H14F3N3OS/c1-5-2-3-7-6(4-5)9(17,10(11,12)13)16(15-7)8(14)18/h5-6,17H,2-4H2,1H3,(H2,14,18)/t5-,6-,9+/m1/s1
InChIKeyUVWFEYOHPLEJSI-KCRUCZTKSA-N
XLogP1.59
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide?
The IUPAC name of (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide (CID 92823839) is (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide.
What is the SMILES notation for (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide?
The canonical SMILES for (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide is C[C@@H]1CCC2=NN(C(N)=S)[C@@](O)(C(F)(F)F)[C@@H]2C1.
What is the InChIKey of (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide?
The InChIKey is UVWFEYOHPLEJSI-KCRUCZTKSA-N. The full InChI is InChI=1S/C10H14F3N3OS/c1-5-2-3-7-6(4-5)9(17,10(11,12)13)16(15-7)8(14)18/h5-6,17H,2-4H2,1H3,(H2,14,18)/t5-,6-,9+/m1/s1.
What are the key properties of (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide?
(3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide has a molecular weight of 281.30 g/mol, XLogP of 1.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R)-3-hydroxy-5-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazole-2-carbothioamide is sourced from PubChem (CID 92823839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).