1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea

C17H18N4S — CID 6539183

IUPAC1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea
SMILESS=C(NCCCn1ccnc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H18N4S/c22-17(19-9-4-11-21-12-10-18-13-21)20-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H2,19,20,22)
InChIKeyHJLUOMDENSYZEH-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.41
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea

1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea (PubChem CID 6539183) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea
PubChem CID6539183
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea
SMILESS=C(NCCCn1ccnc1)Nc1cccc2ccccc12
InChIInChI=1S/C17H18N4S/c22-17(19-9-4-11-21-12-10-18-13-21)20-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H2,19,20,22)
InChIKeyHJLUOMDENSYZEH-UHFFFAOYSA-N
XLogP3.41
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.41
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-naphthalen-1-ylthiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea (CID 6539183) is 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea is S=C(NCCCn1ccnc1)Nc1cccc2ccccc12.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea?
The InChIKey is HJLUOMDENSYZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S/c22-17(19-9-4-11-21-12-10-18-13-21)20-16-8-3-6-14-5-1-2-7-15(14)16/h1-3,5-8,10,12-13H,4,9,11H2,(H2,19,20,22).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea?
1-(3-imidazol-1-ylpropyl)-3-naphthalen-1-ylthiourea has a molecular weight of 310.43 g/mol, XLogP of 3.41, 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-naphthalen-1-ylthiourea is sourced from PubChem (CID 6539183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).