1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea

C17H18F6N4O3S2 — CID 146617462

About 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea (PubChem CID 146617462) has the molecular formula C17H18F6N4O3S2 and a molecular weight of 504.48 g/mol. Its IUPAC name is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea
• PubChem CID: 146617462
• Molecular Formula: C17H18F6N4O3S2
• Molecular Weight: 504.48 g/mol
• Exact Mass: 504.07
• IUPAC Name: 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea
• SMILES: Cc1c(C(F)(F)F)nc(C(F)(F)F)c(C)c1NC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1
• InChI: InChI=1S/C17H18F6N4O3S2/c1-7-11(8(2)13(17(21,22)23)26-12(7)16(18,19)20)25-14(28)27-32(24,30)10-5-9(6-31-10)15(3,4)29/h5-6,29H,1-4H3,(H3,24,25,26,27,28,30)
• InChIKey: KLMYUOVMPNKINN-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.48
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea?

The IUPAC name of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea (CID 146617462) is 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea.

What is the SMILES notation for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea?

The canonical SMILES for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea is Cc1c(C(F)(F)F)nc(C(F)(F)F)c(C)c1NC(=O)N=S(N)(=O)c1cc(C(C)(C)O)cs1.

What is the InChIKey of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea?

The InChIKey is KLMYUOVMPNKINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F6N4O3S2/c1-7-11(8(2)13(17(21,22)23)26-12(7)16(18,19)20)25-14(28)27-32(24,30)10-5-9(6-31-10)15(3,4)29/h5-6,29H,1-4H3,(H3,24,25,26,27,28,30).

What are the key properties of 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea?

1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea has a molecular weight of 504.48 g/mol, XLogP of 4.96, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-3-[3,5-dimethyl-2,6-bis(trifluoromethyl)-4-pyridinyl]urea is sourced from PubChem (CID 146617462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).