1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

C19H24N4O2S2 — CID 93133282

About 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea

1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (PubChem CID 93133282) has the molecular formula C19H24N4O2S2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
• PubChem CID: 93133282
• Molecular Formula: C19H24N4O2S2
• Molecular Weight: 404.56 g/mol
• Exact Mass: 404.13
• IUPAC Name: 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea
• SMILES: Cc1ccsc1[C@@H]1CC(c2cccs2)=NN1C(=O)CNC(=O)NC(C)(C)C
• InChI: InChI=1S/C19H24N4O2S2/c1-12-7-9-27-17(12)14-10-13(15-6-5-8-26-15)22-23(14)16(24)11-20-18(25)21-19(2,3)4/h5-9,14H,10-11H2,1-4H3,(H2,20,21,25)/t14-/m0/s1
• InChIKey: SWBCDGIAPZFVJZ-AWEZNQCLSA-N
• XLogP: 3.89
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.56
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The IUPAC name of 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea (CID 93133282) is 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea.

What is the SMILES notation for 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The canonical SMILES for 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is Cc1ccsc1[C@@H]1CC(c2cccs2)=NN1C(=O)CNC(=O)NC(C)(C)C.

What is the InChIKey of 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

The InChIKey is SWBCDGIAPZFVJZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H24N4O2S2/c1-12-7-9-27-17(12)14-10-13(15-6-5-8-26-15)22-23(14)16(24)11-20-18(25)21-19(2,3)4/h5-9,14H,10-11H2,1-4H3,(H2,20,21,25)/t14-/m0/s1.

What are the key properties of 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea?

1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea has a molecular weight of 404.56 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[(3S)-3-(3-methylthiophen-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]urea is sourced from PubChem (CID 93133282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).