1-(3-imidazol-1-ylpropyl)-3-phenylthiourea

C13H16N4S — CID 2882201

IUPAC1-(3-imidazol-1-ylpropyl)-3-phenylthiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h1-3,5-6,8,10-11H,4,7,9H2,(H2,15,16,18)
InChIKeySHTFQESPDQMQDM-UHFFFAOYSA-N
MW260.37 g/mol
LogP2.26
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea

1-(3-imidazol-1-ylpropyl)-3-phenylthiourea (PubChem CID 2882201) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-phenylthiourea
PubChem CID2882201
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-phenylthiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccccc1
InChIInChI=1S/C13H16N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h1-3,5-6,8,10-11H,4,7,9H2,(H2,15,16,18)
InChIKeySHTFQESPDQMQDM-UHFFFAOYSA-N
XLogP2.26
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.26
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-(3-imidazol-1-ylpropyl)-3-phenylthiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea (CID 2882201) is 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea is S=C(NCCCn1ccnc1)Nc1ccccc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea?
The InChIKey is SHTFQESPDQMQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c18-13(16-12-5-2-1-3-6-12)15-7-4-9-17-10-8-14-11-17/h1-3,5-6,8,10-11H,4,7,9H2,(H2,15,16,18).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea?
1-(3-imidazol-1-ylpropyl)-3-phenylthiourea has a molecular weight of 260.37 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-phenylthiourea is sourced from PubChem (CID 2882201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).