1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea

C14H18N4S — CID 2929274

IUPAC1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4S/c1-12-3-5-13(6-4-12)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19)
InChIKeyGKZAVNVXUKYDFG-UHFFFAOYSA-N
MW274.39 g/mol
LogP2.57
Rot. Bonds5

About 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea

1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea (PubChem CID 2929274) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea
PubChem CID2929274
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4S/c1-12-3-5-13(6-4-12)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19)
InChIKeyGKZAVNVXUKYDFG-UHFFFAOYSA-N
XLogP2.57
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 52.57
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-(4-methylphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea (CID 2929274) is 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea?
The InChIKey is GKZAVNVXUKYDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-12-3-5-13(6-4-12)17-14(19)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(4-methylphenyl)thiourea has a molecular weight of 274.39 g/mol, XLogP of 2.57, 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-(4-methylphenyl)thiourea is sourced from PubChem (CID 2929274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).