1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

C17H23N5OS2 — CID 125176833

About 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea

1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (PubChem CID 125176833) has the molecular formula C17H23N5OS2 and a molecular weight of 377.54 g/mol. Its IUPAC name is 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
• PubChem CID: 125176833
• Molecular Formula: C17H23N5OS2
• Molecular Weight: 377.54 g/mol
• Exact Mass: 377.13
• IUPAC Name: 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea
• SMILES: CSCc1nc(CNC(=O)Nc2ccnn2C[C@H]2CC=CCC2)cs1
• InChI: InChI=1S/C17H23N5OS2/c1-24-12-16-20-14(11-25-16)9-18-17(23)21-15-7-8-19-22(15)10-13-5-3-2-4-6-13/h2-3,7-8,11,13H,4-6,9-10,12H2,1H3,(H2,18,21,23)/t13-/m0/s1
• InChIKey: PWKNDLGJZDZEOO-ZDUSSCGKSA-N
• XLogP: 3.88
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.54
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?

The IUPAC name of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea (CID 125176833) is 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea.

What is the SMILES notation for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?

The canonical SMILES for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is CSCc1nc(CNC(=O)Nc2ccnn2C[C@H]2CC=CCC2)cs1.

What is the InChIKey of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?

The InChIKey is PWKNDLGJZDZEOO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N5OS2/c1-24-12-16-20-14(11-25-16)9-18-17(23)21-15-7-8-19-22(15)10-13-5-3-2-4-6-13/h2-3,7-8,11,13H,4-6,9-10,12H2,1H3,(H2,18,21,23)/t13-/m0/s1.

What are the key properties of 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea?

1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea has a molecular weight of 377.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(1R)-cyclohex-3-en-1-yl]methyl]pyrazol-3-yl]-3-[[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]methyl]urea is sourced from PubChem (CID 125176833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).