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

C14H18N4S — CID 5153417

IUPAC1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)NCc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14(17-11-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h1-3,5-6,8,10,12H,4,7,9,11H2,(H2,16,17,19)
InChIKeyICBLUJDLLZTRDH-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.94
Rot. Bonds6

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

1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 5153417) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID5153417
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea
SMILESS=C(NCCCn1ccnc1)NCc1ccccc1
InChIInChI=1S/C14H18N4S/c19-14(17-11-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h1-3,5-6,8,10,12H,4,7,9,11H2,(H2,16,17,19)
InChIKeyICBLUJDLLZTRDH-UHFFFAOYSA-N
XLogP1.94
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.94
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'}

Analyze 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea (CID 5153417) is 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea is S=C(NCCCn1ccnc1)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is ICBLUJDLLZTRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c19-14(17-11-13-5-2-1-3-6-13)16-7-4-9-18-10-8-15-12-18/h1-3,5-6,8,10,12H,4,7,9,11H2,(H2,16,17,19).
What are the key properties of 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea?
1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 274.39 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 5153417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).