N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide

C19H24FNO5S — CID 87705497

IUPACN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=S)c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H24FNO5S/c1-18(2)22-9-12(24-18)14-13(15-17(23-14)26-19(3,4)25-15)21-16(27)10-5-7-11(20)8-6-10/h5-8,12-15,17H,9H2,1-4H3,(H,21,27)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyVZZXIODDFWHSLA-DRXUAVOGSA-N
MW397.47 g/mol
LogP2.49
Rot. Bonds3

About N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide

N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide (PubChem CID 87705497) has the molecular formula C19H24FNO5S and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide
PubChem CID87705497
Molecular FormulaC19H24FNO5S
Molecular Weight397.47 g/mol
Exact Mass397.14
IUPAC NameN-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide
SMILESCC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=S)c3ccc(F)cc3)[C@H]2O1
InChIInChI=1S/C19H24FNO5S/c1-18(2)22-9-12(24-18)14-13(15-17(23-14)26-19(3,4)25-15)21-16(27)10-5-7-11(20)8-6-10/h5-8,12-15,17H,9H2,1-4H3,(H,21,27)/t12-,13-,14-,15-,17-/m1/s1
InChIKeyVZZXIODDFWHSLA-DRXUAVOGSA-N
XLogP2.49
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide 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 N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide?
The IUPAC name of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide (CID 87705497) is N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide is CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](NC(=S)c3ccc(F)cc3)[C@H]2O1.
What is the InChIKey of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide?
The InChIKey is VZZXIODDFWHSLA-DRXUAVOGSA-N. The full InChI is InChI=1S/C19H24FNO5S/c1-18(2)22-9-12(24-18)14-13(15-17(23-14)26-19(3,4)25-15)21-16(27)10-5-7-11(20)8-6-10/h5-8,12-15,17H,9H2,1-4H3,(H,21,27)/t12-,13-,14-,15-,17-/m1/s1.
What are the key properties of N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide?
N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide has a molecular weight of 397.47 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 87705497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).