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

C11H20N4S — CID 6539180

IUPAC1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCC(C)(C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4S/c1-11(2,3)14-10(16)13-5-4-7-15-8-6-12-9-15/h6,8-9H,4-5,7H2,1-3H3,(H2,13,14,16)
InChIKeyIZNYWVYBUKHTBO-UHFFFAOYSA-N
MW240.38 g/mol
LogP1.54
Rot. Bonds4

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

1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539180) has the molecular formula C11H20N4S and a molecular weight of 240.38 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539180
Molecular FormulaC11H20N4S
Molecular Weight240.38 g/mol
Exact Mass240.14
IUPAC Name1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCC(C)(C)NC(=S)NCCCn1ccnc1
InChIInChI=1S/C11H20N4S/c1-11(2,3)14-10(16)13-5-4-7-15-8-6-12-9-15/h6,8-9H,4-5,7H2,1-3H3,(H2,13,14,16)
InChIKeyIZNYWVYBUKHTBO-UHFFFAOYSA-N
XLogP1.54
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539180) is 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea is CC(C)(C)NC(=S)NCCCn1ccnc1.
What is the InChIKey of 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is IZNYWVYBUKHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S/c1-11(2,3)14-10(16)13-5-4-7-15-8-6-12-9-15/h6,8-9H,4-5,7H2,1-3H3,(H2,13,14,16).
What are the key properties of 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea?
1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 240.38 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).