1-butyl-3-(3-imidazol-1-ylpropyl)thiourea

C11H20N4S — CID 5167601

IUPAC1-butyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCCCCNC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4S/c1-2-3-5-13-11(16)14-6-4-8-15-9-7-12-10-15/h7,9-10H,2-6,8H2,1H3,(H2,13,14,16)
InChIKeyBFVKQJGXDBWMFD-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.54
Rot. Bonds7

About 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea

1-butyl-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 5167601) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-butyl-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID5167601
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-butyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCCCCNC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4S/c1-2-3-5-13-11(16)14-6-4-8-15-9-7-12-10-15/h7,9-10H,2-6,8H2,1H3,(H2,13,14,16)
InChIKeyBFVKQJGXDBWMFD-UHFFFAOYSA-N
XLogP1.54
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea (CID 5167601) is 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea is CCCCNC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is BFVKQJGXDBWMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-2-3-5-13-11(16)14-6-4-8-15-9-7-12-10-15/h7,9-10H,2-6,8H2,1H3,(H2,13,14,16).
What are the key properties of 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
1-butyl-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 240.38 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 5167601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).