1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea

C24H29N3O3S2 — CID 11554629

About 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea

1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea (PubChem CID 11554629) has the molecular formula C24H29N3O3S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea
• PubChem CID: 11554629
• Molecular Formula: C24H29N3O3S2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.17
• IUPAC Name: 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea
• SMILES: CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1
• InChI: InChI=1S/C24H29N3O3S2/c1-24(2,3)21-15-18(16-27-11-13-32(29,30)14-12-27)22(31-21)26-23(28)25-20-10-6-8-17-7-4-5-9-19(17)20/h4-10,15H,11-14,16H2,1-3H3,(H2,25,26,28)
• InChIKey: JFQGJCMLAGJOFH-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea (CID 11554629) is 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea is CC(C)(C)c1cc(CN2CCS(=O)(=O)CC2)c(NC(=O)Nc2cccc3ccccc23)s1.

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

The InChIKey is JFQGJCMLAGJOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S2/c1-24(2,3)21-15-18(16-27-11-13-32(29,30)14-12-27)22(31-21)26-23(28)25-20-10-6-8-17-7-4-5-9-19(17)20/h4-10,15H,11-14,16H2,1-3H3,(H2,25,26,28).

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

1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea has a molecular weight of 471.65 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]thiophen-2-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 11554629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).