1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

C17H21F3N2O5S — CID 25064606

IUPAC1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C(F)(F)F)cc3)[C@H]2O1
InChIInChI=1S/C17H21F3N2O5S/c1-16(2)26-13-11(12(10(24)7-23)25-14(13)27-16)22-15(28)21-9-5-3-8(4-6-9)17(18,19)20/h3-6,10-14,23-24H,7H2,1-2H3,(H2,21,22,28)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyASOFDFDPWBFDEE-XVIXHAIJSA-N
MW422.43 g/mol
LogP1.59
Rot. Bonds4

About 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea

1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (PubChem CID 25064606) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
PubChem CID25064606
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C(F)(F)F)cc3)[C@H]2O1
InChIInChI=1S/C17H21F3N2O5S/c1-16(2)26-13-11(12(10(24)7-23)25-14(13)27-16)22-15(28)21-9-5-3-8(4-6-9)17(18,19)20/h3-6,10-14,23-24H,7H2,1-2H3,(H2,21,22,28)/t10-,11+,12-,13-,14-/m1/s1
InChIKeyASOFDFDPWBFDEE-XVIXHAIJSA-N
XLogP1.59
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea (CID 25064606) is 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C(F)(F)F)cc3)[C@H]2O1.
What is the InChIKey of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
The InChIKey is ASOFDFDPWBFDEE-XVIXHAIJSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-16(2)26-13-11(12(10(24)7-23)25-14(13)27-16)22-15(28)21-9-5-3-8(4-6-9)17(18,19)20/h3-6,10-14,23-24H,7H2,1-2H3,(H2,21,22,28)/t10-,11+,12-,13-,14-/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea?
1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea has a molecular weight of 422.43 g/mol, XLogP of 1.59, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-[4-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 25064606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).