1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane

C23H32F2N4O3S2 — CID 159652747

About 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane (PubChem CID 159652747) has the molecular formula C23H32F2N4O3S2 and a molecular weight of 514.66 g/mol. Its IUPAC name is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane.

Molecular Properties

• Compound Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane
• PubChem CID: 159652747
• Molecular Formula: C23H32F2N4O3S2
• Molecular Weight: 514.66 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane
• SMILES: CC(C)c1cc(OC(F)F)cc(C2CC2)c1NC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1.S
• InChI: InChI=1S/C23H30F2N4O3S.H2S/c1-14(2)19-11-17(32-22(24)25)12-20(16-7-8-16)21(19)27-23(30)28-33(26,31)18-9-5-15(6-10-18)13-29(3)4;/h5-6,9-12,14,16,22H,7-8,13H2,1-4H3,(H3,26,27,28,30,31);1H2
• InChIKey: MRTZPWVRLOFWPB-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.66
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane?

The IUPAC name of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane (CID 159652747) is 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane.

What is the SMILES notation for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane?

The canonical SMILES for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane is CC(C)c1cc(OC(F)F)cc(C2CC2)c1NC(=O)N=S(N)(=O)c1ccc(CN(C)C)cc1.S.

What is the InChIKey of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane?

The InChIKey is MRTZPWVRLOFWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3S.H2S/c1-14(2)19-11-17(32-22(24)25)12-20(16-7-8-16)21(19)27-23(30)28-33(26,31)18-9-5-15(6-10-18)13-29(3)4;/h5-6,9-12,14,16,22H,7-8,13H2,1-4H3,(H3,26,27,28,30,31);1H2.

What are the key properties of 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane?

1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane has a molecular weight of 514.66 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-[(dimethylamino)methyl]phenyl]-oxo-λ6-sulfanylidene]-3-[2-cyclopropyl-4-(difluoromethoxy)-6-propan-2-ylphenyl]urea;sulfane is sourced from PubChem (CID 159652747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).