1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea

C17H24N2O5S — CID 11089925

IUPAC1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](CO)NC(=S)NCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C17H24N2O5S/c1-17(2)23-14-12(21)13(22-15(14)24-17)11(9-20)19-16(25)18-8-10-6-4-3-5-7-10/h3-7,11-15,20-21H,8-9H2,1-2H3,(H2,18,19,25)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyRYIIMWALPLINJA-VQJWOFKYSA-N
MW368.46 g/mol
LogP0.25
Rot. Bonds5

About 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea

1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea (PubChem CID 11089925) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea.

Molecular Properties

Compound Name1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea
PubChem CID11089925
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea
SMILESCC1(C)O[C@H]2O[C@H]([C@H](CO)NC(=S)NCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C17H24N2O5S/c1-17(2)23-14-12(21)13(22-15(14)24-17)11(9-20)19-16(25)18-8-10-6-4-3-5-7-10/h3-7,11-15,20-21H,8-9H2,1-2H3,(H2,18,19,25)/t11-,12-,13+,14+,15+/m0/s1
InChIKeyRYIIMWALPLINJA-VQJWOFKYSA-N
XLogP0.25
TPSA92.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea?
The IUPAC name of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea (CID 11089925) is 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea.
What is the SMILES notation for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea?
The canonical SMILES for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea is CC1(C)O[C@H]2O[C@H]([C@H](CO)NC(=S)NCc3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea?
The InChIKey is RYIIMWALPLINJA-VQJWOFKYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-17(2)23-14-12(21)13(22-15(14)24-17)11(9-20)19-16(25)18-8-10-6-4-3-5-7-10/h3-7,11-15,20-21H,8-9H2,1-2H3,(H2,18,19,25)/t11-,12-,13+,14+,15+/m0/s1.
What are the key properties of 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea?
1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea has a molecular weight of 368.46 g/mol, XLogP of 0.25, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethyl]-3-benzylthiourea is sourced from PubChem (CID 11089925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).