1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea

C18H18N4O3S — CID 99876023

About 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea (PubChem CID 99876023) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
• PubChem CID: 99876023
• Molecular Formula: C18H18N4O3S
• Molecular Weight: 370.43 g/mol
• Exact Mass: 370.11
• IUPAC Name: 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea
• SMILES: O=C(NCc1cccs1)Nc1cnn(C[C@H]2COc3ccccc3O2)c1
• InChI: InChI=1S/C18H18N4O3S/c23-18(19-9-15-4-3-7-26-15)21-13-8-20-22(10-13)11-14-12-24-16-5-1-2-6-17(16)25-14/h1-8,10,14H,9,11-12H2,(H2,19,21,23)/t14-/m0/s1
• InChIKey: YUOTUNXSNAVNMX-AWEZNQCLSA-N
• XLogP: 3.11
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.43
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea?

The IUPAC name of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea (CID 99876023) is 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea.

What is the SMILES notation for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea?

The canonical SMILES for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea is O=C(NCc1cccs1)Nc1cnn(C[C@H]2COc3ccccc3O2)c1.

What is the InChIKey of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea?

The InChIKey is YUOTUNXSNAVNMX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H18N4O3S/c23-18(19-9-15-4-3-7-26-15)21-13-8-20-22(10-13)11-14-12-24-16-5-1-2-6-17(16)25-14/h1-8,10,14H,9,11-12H2,(H2,19,21,23)/t14-/m0/s1.

What are the key properties of 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea?

1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea has a molecular weight of 370.43 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)urea is sourced from PubChem (CID 99876023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).