4-pyrrolidinyl-3-thiosemicarbazide

C₅H₁₂N₄S — CID 126999193

About 4-pyrrolidinyl-3-thiosemicarbazide

4-pyrrolidinyl-3-thiosemicarbazide (PubChem CID 126999193) has the molecular formula C₅H₁₂N₄S and a molecular weight of 160.25 g/mol. Its IUPAC name is 1-amino-3-pyrrolidin-1-ylthiourea.

Molecular Properties

• Compound Name: 4-pyrrolidinyl-3-thiosemicarbazide
• PubChem CID: 126999193
• Molecular Formula: C₅H₁₂N₄S
• Molecular Weight: 160.25 g/mol
• Exact Mass: 160.08
• IUPAC Name: 1-amino-3-pyrrolidin-1-ylthiourea
• SMILES: NNC(=S)NN1CCCC1
• InChI: InChI=1S/C5H12N4S/c6-7-5(10)8-9-3-1-2-4-9/h1-4,6H2,(H2,7,8,10)
• InChIKey: PWWONHGNTSWVEV-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 53.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	160.25
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidinyl-3-thiosemicarbazide?

The IUPAC name of 4-pyrrolidinyl-3-thiosemicarbazide (CID 126999193) is 1-amino-3-pyrrolidin-1-ylthiourea.

What is the SMILES notation for 4-pyrrolidinyl-3-thiosemicarbazide?

The canonical SMILES for 4-pyrrolidinyl-3-thiosemicarbazide is NNC(=S)NN1CCCC1.

What is the InChIKey of 4-pyrrolidinyl-3-thiosemicarbazide?

The InChIKey is PWWONHGNTSWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N4S/c6-7-5(10)8-9-3-1-2-4-9/h1-4,6H2,(H2,7,8,10).

What are the key properties of 4-pyrrolidinyl-3-thiosemicarbazide?

4-pyrrolidinyl-3-thiosemicarbazide has a molecular weight of 160.25 g/mol, XLogP of -0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyrrolidinyl-3-thiosemicarbazide is sourced from PubChem (CID 126999193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126999193 — identifiers, structure, computed properties (public domain)

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