1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea

C23H32N6O2S — CID 73138674

About 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea

1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea (PubChem CID 73138674) has the molecular formula C23H32N6O2S and a molecular weight of 456.62 g/mol. Its IUPAC name is 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
• PubChem CID: 73138674
• Molecular Formula: C23H32N6O2S
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.23
• IUPAC Name: 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea
• SMILES: CN(C)c1ccc(NC(=S)NC2COC3C(Nc4nccc(C(C)(C)C)n4)COC23)cc1
• InChI: InChI=1S/C23H32N6O2S/c1-23(2,3)18-10-11-24-21(28-18)26-16-12-30-20-17(13-31-19(16)20)27-22(32)25-14-6-8-15(9-7-14)29(4)5/h6-11,16-17,19-20H,12-13H2,1-5H3,(H,24,26,28)(H2,25,27,32)
• InChIKey: PHYYHQWUQUBHQN-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 83.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea?

The IUPAC name of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea (CID 73138674) is 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea.

What is the SMILES notation for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea?

The canonical SMILES for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(NC(=S)NC2COC3C(Nc4nccc(C(C)(C)C)n4)COC23)cc1.

What is the InChIKey of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea?

The InChIKey is PHYYHQWUQUBHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2S/c1-23(2,3)18-10-11-24-21(28-18)26-16-12-30-20-17(13-31-19(16)20)27-22(32)25-14-6-8-15(9-7-14)29(4)5/h6-11,16-17,19-20H,12-13H2,1-5H3,(H,24,26,28)(H2,25,27,32).

What are the key properties of 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea?

1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea has a molecular weight of 456.62 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(4-tert-butylpyrimidin-2-yl)amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-[4-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 73138674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).