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-cyanophenyl)thiourea

C17H21N3O5S — CID 25067081

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-cyanophenyl)thiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C#N)cc3)[C@H]2O1
InChIInChI=1S/C17H21N3O5S/c1-17(2)24-14-12(13(11(22)8-21)23-15(14)25-17)20-16(26)19-10-5-3-9(7-18)4-6-10/h3-6,11-15,21-22H,8H2,1-2H3,(H2,19,20,26)/t11-,12+,13-,14-,15-/m1/s1
InChIKeyIVCWSVLFABKLNQ-XLWJZTARSA-N
MW379.44 g/mol
LogP0.44
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-cyanophenyl)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-cyanophenyl)thiourea (PubChem CID 25067081) has the molecular formula C17H21N3O5S and a molecular weight of 379.44 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-cyanophenyl)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-cyanophenyl)thiourea
PubChem CID25067081
Molecular FormulaC17H21N3O5S
Molecular Weight379.44 g/mol
Exact Mass379.12
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-cyanophenyl)thiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C#N)cc3)[C@H]2O1
InChIInChI=1S/C17H21N3O5S/c1-17(2)24-14-12(13(11(22)8-21)23-15(14)25-17)20-16(26)19-10-5-3-9(7-18)4-6-10/h3-6,11-15,21-22H,8H2,1-2H3,(H2,19,20,26)/t11-,12+,13-,14-,15-/m1/s1
InChIKeyIVCWSVLFABKLNQ-XLWJZTARSA-N
XLogP0.44
TPSA116.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 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-cyanophenyl)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-cyanophenyl)thiourea (CID 25067081) 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-cyanophenyl)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-cyanophenyl)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-cyanophenyl)thiourea is CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](NC(=S)Nc3ccc(C#N)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-cyanophenyl)thiourea?
The InChIKey is IVCWSVLFABKLNQ-XLWJZTARSA-N. The full InChI is InChI=1S/C17H21N3O5S/c1-17(2)24-14-12(13(11(22)8-21)23-15(14)25-17)20-16(26)19-10-5-3-9(7-18)4-6-10/h3-6,11-15,21-22H,8H2,1-2H3,(H2,19,20,26)/t11-,12+,13-,14-,15-/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-cyanophenyl)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-cyanophenyl)thiourea has a molecular weight of 379.44 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 7 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-cyanophenyl)thiourea is sourced from PubChem (CID 25067081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).