1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea

C18H23F6N3O2S — CID 102342523

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea (PubChem CID 102342523) has the molecular formula C18H23F6N3O2S and a molecular weight of 459.46 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea.

Molecular Properties

• Compound Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea
• PubChem CID: 102342523
• Molecular Formula: C18H23F6N3O2S
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.14
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea
• SMILES: CN(C)C[C@@H]1OC(C)(C)O[C@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H23F6N3O2S/c1-16(2)28-13(14(29-16)9-27(3)4)8-25-15(30)26-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h5-7,13-14H,8-9H2,1-4H3,(H2,25,26,30)/t13-,14-/m0/s1
• InChIKey: YHULUXVGYIALLB-KBPBESRZSA-N
• XLogP: 4.09
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea?

The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea (CID 102342523) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea.

What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea?

The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea is CN(C)C[C@@H]1OC(C)(C)O[C@H]1CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea?

The InChIKey is YHULUXVGYIALLB-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23F6N3O2S/c1-16(2)28-13(14(29-16)9-27(3)4)8-25-15(30)26-12-6-10(17(19,20)21)5-11(7-12)18(22,23)24/h5-7,13-14H,8-9H2,1-4H3,(H2,25,26,30)/t13-,14-/m0/s1.

What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea?

1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea has a molecular weight of 459.46 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(4S,5S)-5-[(dimethylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]thiourea is sourced from PubChem (CID 102342523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).