1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea

C16H24N4OS — CID 51959587

About 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea

1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea (PubChem CID 51959587) has the molecular formula C16H24N4OS and a molecular weight of 320.46 g/mol. Its IUPAC name is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

Molecular Properties

• Compound Name: 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• PubChem CID: 51959587
• Molecular Formula: C16H24N4OS
• Molecular Weight: 320.46 g/mol
• Exact Mass: 320.17
• IUPAC Name: 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea
• SMILES: Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2ccc(C)s2)n1
• InChI: InChI=1S/C16H24N4OS/c1-11(10-20-13(3)7-12(2)19-20)8-17-16(21)18-9-15-6-5-14(4)22-15/h5-7,11H,8-10H2,1-4H3,(H2,17,18,21)/t11-/m0/s1
• InChIKey: PTTYBFGTEXJBHO-NSHDSACASA-N
• XLogP: 3.01
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	320.46
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea?

The IUPAC name of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea (CID 51959587) is 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea.

What is the SMILES notation for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea?

The canonical SMILES for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea is Cc1cc(C)n(C[C@@H](C)CNC(=O)NCc2ccc(C)s2)n1.

What is the InChIKey of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea?

The InChIKey is PTTYBFGTEXJBHO-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4OS/c1-11(10-20-13(3)7-12(2)19-20)8-17-16(21)18-9-15-6-5-14(4)22-15/h5-7,11H,8-10H2,1-4H3,(H2,17,18,21)/t11-/m0/s1.

What are the key properties of 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea?

1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea has a molecular weight of 320.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]-3-[(5-methylthiophen-2-yl)methyl]urea is sourced from PubChem (CID 51959587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).