3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane

C19H24F6N8O3S2 — CID 171493331

About 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane

3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane (PubChem CID 171493331) has the molecular formula C19H24F6N8O3S2 and a molecular weight of 590.58 g/mol. Its IUPAC name is 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane.

Molecular Properties

• Compound Name: 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane
• PubChem CID: 171493331
• Molecular Formula: C19H24F6N8O3S2
• Molecular Weight: 590.58 g/mol
• Exact Mass: 590.13
• IUPAC Name: 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane
• SMILES: CN(Cc1cc(C(F)(F)F)c(=O)[nH]n1)SN(CO)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.S
• InChI: InChI=1S/C19H22F6N8O3S.H2S/c1-30(9-13-6-14(19(23,24)25)16(36)29-28-13)37-33(11-34)10-15(35)31-2-4-32(5-3-31)17-26-7-12(8-27-17)18(20,21)22;/h6-8,34H,2-5,9-11H2,1H3,(H,29,36);1H2
• InChIKey: LZGFVRGQKQPGRY-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 121.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.58
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane?

The IUPAC name of 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane (CID 171493331) is 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane.

What is the SMILES notation for 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane?

The canonical SMILES for 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane is CN(Cc1cc(C(F)(F)F)c(=O)[nH]n1)SN(CO)CC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1.S.

What is the InChIKey of 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane?

The InChIKey is LZGFVRGQKQPGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F6N8O3S.H2S/c1-30(9-13-6-14(19(23,24)25)16(36)29-28-13)37-33(11-34)10-15(35)31-2-4-32(5-3-31)17-26-7-12(8-27-17)18(20,21)22;/h6-8,34H,2-5,9-11H2,1H3,(H,29,36);1H2.

What are the key properties of 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane?

3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane has a molecular weight of 590.58 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[hydroxymethyl-[2-oxo-2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]amino]sulfanyl-methylamino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one;sulfane is sourced from PubChem (CID 171493331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).