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

C27H41N3O5S — CID 25065842

IUPAC1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea
SMILESCCCCCOC[C@@H](OCCCCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H41N3O5S/c1-5-7-9-15-31-18-21(32-16-10-8-6-2)23-22(24-25(33-23)35-27(3,4)34-24)30-26(36)29-20-13-11-19(17-28)12-14-20/h11-14,21-25H,5-10,15-16,18H2,1-4H3,(H2,29,30,36)/t21-,22+,23-,24-,25-/m1/s1
InChIKeyKXLUCMLCKSACEM-QERLCLQCSA-N
MW519.71 g/mol
LogP4.87
Rot. Bonds14

About 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-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-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea (PubChem CID 25065842) has the molecular formula C27H41N3O5S and a molecular weight of 519.71 g/mol. Its IUPAC name is 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-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-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea
PubChem CID25065842
Molecular FormulaC27H41N3O5S
Molecular Weight519.71 g/mol
Exact Mass519.28
IUPAC Name1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea
SMILESCCCCCOC[C@@H](OCCCCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=S)Nc1ccc(C#N)cc1
InChIInChI=1S/C27H41N3O5S/c1-5-7-9-15-31-18-21(32-16-10-8-6-2)23-22(24-25(33-23)35-27(3,4)34-24)30-26(36)29-20-13-11-19(17-28)12-14-20/h11-14,21-25H,5-10,15-16,18H2,1-4H3,(H2,29,30,36)/t21-,22+,23-,24-,25-/m1/s1
InChIKeyKXLUCMLCKSACEM-QERLCLQCSA-N
XLogP4.87
TPSA94.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.71
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-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-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea (CID 25065842) is 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-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-dipentoxyethyl]-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-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea is CCCCCOC[C@@H](OCCCCC)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1NC(=S)Nc1ccc(C#N)cc1.
What is the InChIKey of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-(4-cyanophenyl)thiourea?
The InChIKey is KXLUCMLCKSACEM-QERLCLQCSA-N. The full InChI is InChI=1S/C27H41N3O5S/c1-5-7-9-15-31-18-21(32-16-10-8-6-2)23-22(24-25(33-23)35-27(3,4)34-24)30-26(36)29-20-13-11-19(17-28)12-14-20/h11-14,21-25H,5-10,15-16,18H2,1-4H3,(H2,29,30,36)/t21-,22+,23-,24-,25-/m1/s1.
What are the key properties of 1-[(3aR,5S,6S,6aR)-5-[(1R)-1,2-dipentoxyethyl]-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-dipentoxyethyl]-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 519.71 g/mol, XLogP of 4.87, 14 rotatable bonds, 2 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-dipentoxyethyl]-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 25065842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).