1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea

C24H33N7O4S — CID 162806536

About 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea

1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea (PubChem CID 162806536) has the molecular formula C24H33N7O4S and a molecular weight of 515.64 g/mol. Its IUPAC name is 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea.

Molecular Properties

• Compound Name: 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea
• PubChem CID: 162806536
• Molecular Formula: C24H33N7O4S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.23
• IUPAC Name: 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea
• SMILES: S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1
• InChI: InChI=1S/C24H33N7O4S/c36-23(25-16-5-2-1-3-6-16)26-19-14-33-22-20(15-34-21(19)22)31-24(27-28-29-31)35-18-8-4-7-17(13-18)30-9-11-32-12-10-30/h4,7-8,13,16,19-22H,1-3,5-6,9-12,14-15H2,(H2,25,26,36)/t19-,20+,21-,22+/m0/s1
• InChIKey: YHBVLTMCBZPCGM-LNRXMEIDSA-N
• XLogP: 1.81
• TPSA: 107.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?

The IUPAC name of 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea (CID 162806536) is 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea.

What is the SMILES notation for 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?

The canonical SMILES for 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea is S=C(NC1CCCCC1)N[C@H]1CO[C@H]2[C@H]1OC[C@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1.

What is the InChIKey of 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?

The InChIKey is YHBVLTMCBZPCGM-LNRXMEIDSA-N. The full InChI is InChI=1S/C24H33N7O4S/c36-23(25-16-5-2-1-3-6-16)26-19-14-33-22-20(15-34-21(19)22)31-24(27-28-29-31)35-18-8-4-7-17(13-18)30-9-11-32-12-10-30/h4,7-8,13,16,19-22H,1-3,5-6,9-12,14-15H2,(H2,25,26,36)/t19-,20+,21-,22+/m0/s1.

What are the key properties of 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea?

1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea has a molecular weight of 515.64 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,6R,6aR)-6-[5-(3-morpholin-4-ylphenoxy)tetrazol-1-yl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-cyclohexylthiourea is sourced from PubChem (CID 162806536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).