tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane

C48H70F2N10O7S4 — CID 158746881

About tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane

tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane (PubChem CID 158746881) has the molecular formula C48H70F2N10O7S4 and a molecular weight of 1065.41 g/mol. Its IUPAC name is tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane.

Molecular Properties

• Compound Name: tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane
• PubChem CID: 158746881
• Molecular Formula: C48H70F2N10O7S4
• Molecular Weight: 1065.41 g/mol
• Exact Mass: 1064.43
• IUPAC Name: tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncc(C(=N[S@@](=O)C(C)(C)C)c3ccc(F)cc3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CC(C)(C)[S@@](N)=O.S.S
• InChI: InChI=1S/C24H32FN5O3S.C20H23FN4O3.C4H11NOS.2H2S/c1-23(2,3)33-22(31)30-13-11-29(12-14-30)21-26-15-18(16-27-21)20(28-34(32)24(4,5)6)17-7-9-19(25)10-8-17;1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-4(2,3)7(5)6;;/h7-10,15-16H,11-14H2,1-6H3;4-7,12-13H,8-11H2,1-3H3;5H2,1-3H3;2*1H2/t34-;;7-;;/m0.0../s1
• InChIKey: IMZNLCIUKIXGFG-FJBXEENRSA-N
• XLogP: 7.51
• TPSA: 206.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.41
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane?

The IUPAC name of tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane (CID 158746881) is tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane.

What is the SMILES notation for tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane?

The canonical SMILES for tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane is CC(C)(C)OC(=O)N1CCN(c2ncc(C(=N[S@@](=O)C(C)(C)C)c3ccc(F)cc3)cn2)CC1.CC(C)(C)OC(=O)N1CCN(c2ncc(C(=O)c3ccc(F)cc3)cn2)CC1.CC(C)(C)[S@@](N)=O.S.S.

What is the InChIKey of tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane?

The InChIKey is IMZNLCIUKIXGFG-FJBXEENRSA-N. The full InChI is InChI=1S/C24H32FN5O3S.C20H23FN4O3.C4H11NOS.2H2S/c1-23(2,3)33-22(31)30-13-11-29(12-14-30)21-26-15-18(16-27-21)20(28-34(32)24(4,5)6)17-7-9-19(25)10-8-17;1-20(2,3)28-19(27)25-10-8-24(9-11-25)18-22-12-15(13-23-18)17(26)14-4-6-16(21)7-5-14;1-4(2,3)7(5)6;;/h7-10,15-16H,11-14H2,1-6H3;4-7,12-13H,8-11H2,1-3H3;5H2,1-3H3;2*1H2/t34-;;7-;;/m0.0../s1.

What are the key properties of tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane?

tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane has a molecular weight of 1065.41 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-[N-[(S)-tert-butylsulfinyl]-C-(4-fluorophenyl)carbonimidoyl]pyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl 4-[5-(4-fluorobenzoyl)pyrimidin-2-yl]piperazine-1-carboxylate;(S)-2-methylpropane-2-sulfinamide;sulfane is sourced from PubChem (CID 158746881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).