1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

C33H30N6O3S — CID 18449848

About 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea

1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (PubChem CID 18449848) has the molecular formula C33H30N6O3S and a molecular weight of 590.71 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• PubChem CID: 18449848
• Molecular Formula: C33H30N6O3S
• Molecular Weight: 590.71 g/mol
• Exact Mass: 590.21
• IUPAC Name: 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(Cn3c(=O)sn(-c4ccccc4)c3=O)c2)n1
• InChI: InChI=1S/C33H30N6O3S/c1-33(2,3)28-20-29(35-30(40)34-27-18-10-13-23-12-7-8-17-26(23)27)38(36-28)25-16-9-11-22(19-25)21-37-31(41)39(43-32(37)42)24-14-5-4-6-15-24/h4-20H,21H2,1-3H3,(H2,34,35,40)
• InChIKey: DVKVMPBZUFPCHQ-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 102.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.71
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea (CID 18449848) is 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(Cn3c(=O)sn(-c4ccccc4)c3=O)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

The InChIKey is DVKVMPBZUFPCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O3S/c1-33(2,3)28-20-29(35-30(40)34-27-18-10-13-23-12-7-8-17-26(23)27)38(36-28)25-16-9-11-22(19-25)21-37-31(41)39(43-32(37)42)24-14-5-4-6-15-24/h4-20H,21H2,1-3H3,(H2,34,35,40).

What are the key properties of 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea?

1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea has a molecular weight of 590.71 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 18449848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).