1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C36H48F6N6O3S3 — CID 160848940

About 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 160848940) has the molecular formula C36H48F6N6O3S3 and a molecular weight of 823.01 g/mol. Its IUPAC name is 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
• PubChem CID: 160848940
• Molecular Formula: C36H48F6N6O3S3
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.29
• IUPAC Name: 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
• SMILES: CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(F)c(F)c1O.CC(C)(C)NC(=S)Nc1ccc(F)c(F)c1O.CC(C)NC(=S)Nc1ccc(F)c(F)c1O
• InChI: InChI=1S/C15H22F2N2OS.C11H14F2N2OS.C10H12F2N2OS/c1-14(2,3)8-15(4,5)19-13(21)18-10-7-6-9(16)11(17)12(10)20;1-11(2,3)15-10(17)14-7-5-4-6(12)8(13)9(7)16;1-5(2)13-10(16)14-7-4-3-6(11)8(12)9(7)15/h6-7,20H,8H2,1-5H3,(H2,18,19,21);4-5,16H,1-3H3,(H2,14,15,17);3-5,15H,1-2H3,(H2,13,14,16)
• InChIKey: SIZXDAGLEHBYRK-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 132.87 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?

The IUPAC name of 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 160848940) is 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

What is the SMILES notation for 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?

The canonical SMILES for 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(F)c(F)c1O.CC(C)(C)NC(=S)Nc1ccc(F)c(F)c1O.CC(C)NC(=S)Nc1ccc(F)c(F)c1O.

What is the InChIKey of 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?

The InChIKey is SIZXDAGLEHBYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2OS.C11H14F2N2OS.C10H12F2N2OS/c1-14(2,3)8-15(4,5)19-13(21)18-10-7-6-9(16)11(17)12(10)20;1-11(2,3)15-10(17)14-7-5-4-6(12)8(13)9(7)16;1-5(2)13-10(16)14-7-4-3-6(11)8(12)9(7)15/h6-7,20H,8H2,1-5H3,(H2,18,19,21);4-5,16H,1-3H3,(H2,14,15,17);3-5,15H,1-2H3,(H2,13,14,16).

What are the key properties of 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?

1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 823.01 g/mol, XLogP of 9.29, 6 rotatable bonds, 9 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-(3,4-difluoro-2-hydroxyphenyl)thiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-propan-2-ylthiourea;1-(3,4-difluoro-2-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 160848940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).