5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride

C40H31Cl2F8N9O5S2 — CID 162088134

About 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride

5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride (PubChem CID 162088134) has the molecular formula C40H31Cl2F8N9O5S2 and a molecular weight of 1004.77 g/mol. Its IUPAC name is 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride.

Molecular Properties

• Compound Name: 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride
• PubChem CID: 162088134
• Molecular Formula: C40H31Cl2F8N9O5S2
• Molecular Weight: 1004.77 g/mol
• Exact Mass: 1003.11
• IUPAC Name: 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride
• SMILES: COC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.COC(=O)c1ccc(NC(C)(C)C#N)cc1F.N#Cc1ncc(N)cc1C(F)(F)F.S=C(Cl)Cl
• InChI: InChI=1S/C20H14F4N4O3S.C12H13FN2O2.C7H4F3N3.CCl2S/c1-19(2)17(30)27(11-6-13(20(22,23)24)15(8-25)26-9-11)18(32)28(19)10-4-5-12(14(21)7-10)16(29)31-3;1-12(2,7-14)15-8-4-5-9(10(13)6-8)11(16)17-3;8-7(9,10)5-1-4(12)3-13-6(5)2-11;2-1(3)4/h4-7,9H,1-3H3;4-6,15H,1-3H3;1,3H,12H2
• InChIKey: ZDFXUDHTFOQBJX-UHFFFAOYSA-N
• XLogP: 9.44
• TPSA: 211.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.77
LogP ≤ 5	9.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride?

The IUPAC name of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride (CID 162088134) is 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride.

What is the SMILES notation for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride?

The canonical SMILES for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride is COC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F.COC(=O)c1ccc(NC(C)(C)C#N)cc1F.N#Cc1ncc(N)cc1C(F)(F)F.S=C(Cl)Cl.

What is the InChIKey of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride?

The InChIKey is ZDFXUDHTFOQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F4N4O3S.C12H13FN2O2.C7H4F3N3.CCl2S/c1-19(2)17(30)27(11-6-13(20(22,23)24)15(8-25)26-9-11)18(32)28(19)10-4-5-12(14(21)7-10)16(29)31-3;1-12(2,7-14)15-8-4-5-9(10(13)6-8)11(16)17-3;8-7(9,10)5-1-4(12)3-13-6(5)2-11;2-1(3)4/h4-7,9H,1-3H3;4-6,15H,1-3H3;1,3H,12H2;.

What are the key properties of 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride?

5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride has a molecular weight of 1004.77 g/mol, XLogP of 9.44, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-(trifluoromethyl)pyridine-2-carbonitrile;methyl 4-(2-cyanopropan-2-ylamino)-2-fluorobenzoate;methyl 4-[3-[6-cyano-5-(trifluoromethyl)-3-pyridinyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate;thiocarbonyl dichloride is sourced from PubChem (CID 162088134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).