3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea

C₁₅H₂₆N₂O₂S₂ — CID 98785446

About 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea

3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea (PubChem CID 98785446) has the molecular formula C₁₅H₂₆N₂O₂S₂ and a molecular weight of 330.52 g/mol. Its IUPAC name is 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea.

Molecular Properties

• Compound Name: 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
• PubChem CID: 98785446
• Molecular Formula: C₁₅H₂₆N₂O₂S₂
• Molecular Weight: 330.52 g/mol
• Exact Mass: 330.14
• IUPAC Name: 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea
• SMILES: CCCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)/t11-,12-,13-,14-/m0/s1
• InChIKey: MZNHBZVYHIIWDT-XUXIUFHCSA-N
• XLogP: 1.95
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.52
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea?

The IUPAC name of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea (CID 98785446) is 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea.

What is the SMILES notation for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea?

The canonical SMILES for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea is CCCN(C(=S)N[C@H]1C[C@H]2CC[C@H]1C2)[C@H]1CCS(=O)(=O)C1.

What is the InChIKey of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea?

The InChIKey is MZNHBZVYHIIWDT-XUXIUFHCSA-N. The full InChI is InChI=1S/C15H26N2O2S2/c1-2-6-17(13-5-7-21(18,19)10-13)15(20)16-14-9-11-3-4-12(14)8-11/h11-14H,2-10H2,1H3,(H,16,20)/t11-,12-,13-,14-/m0/s1.

What are the key properties of 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea?

3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea has a molecular weight of 330.52 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-1-propylthiourea is sourced from PubChem (CID 98785446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 98785446 — identifiers, structure, computed properties (public domain)

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