1-butyl-3-(2-methyl-5-nitrophenyl)thiourea

C₁₂H₁₇N₃O₂S — CID 2346110

About 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea

1-butyl-3-(2-methyl-5-nitrophenyl)thiourea (PubChem CID 2346110) has the molecular formula C₁₂H₁₇N₃O₂S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea.

Molecular Properties

• Compound Name: 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
• PubChem CID: 2346110
• Molecular Formula: C₁₂H₁₇N₃O₂S
• Molecular Weight: 267.35 g/mol
• Exact Mass: 267.10
• IUPAC Name: 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea
• SMILES: CCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C12H17N3O2S/c1-3-4-7-13-12(18)14-11-8-10(15(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,18)
• InChIKey: RANWSHRFPOVPDT-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 67.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	267.35
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?

The IUPAC name of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea (CID 2346110) is 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea.

What is the SMILES notation for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?

The canonical SMILES for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea is CCCCNC(=S)Nc1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?

The InChIKey is RANWSHRFPOVPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-3-4-7-13-12(18)14-11-8-10(15(16)17)6-5-9(11)2/h5-6,8H,3-4,7H2,1-2H3,(H2,13,14,18).

What are the key properties of 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea?

1-butyl-3-(2-methyl-5-nitrophenyl)thiourea has a molecular weight of 267.35 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-(2-methyl-5-nitrophenyl)thiourea is sourced from PubChem (CID 2346110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2346110 — identifiers, structure, computed properties (public domain)

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