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

C15H20N4S — CID 6539184

IUPAC1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCCc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H20N4S/c1-2-13-4-6-14(7-5-13)18-15(20)17-8-3-10-19-11-9-16-12-19/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,17,18,20)
InChIKeyAPRXZRRHZZHJCM-UHFFFAOYSA-N
MW288.42 g/mol
LogP2.82
Rot. Bonds6

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

1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (PubChem CID 6539184) has the molecular formula C15H20N4S and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
PubChem CID6539184
Molecular FormulaC15H20N4S
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea
SMILESCCc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C15H20N4S/c1-2-13-4-6-14(7-5-13)18-15(20)17-8-3-10-19-11-9-16-12-19/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,17,18,20)
InChIKeyAPRXZRRHZZHJCM-UHFFFAOYSA-N
XLogP2.82
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 52.82
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-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The IUPAC name of 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea (CID 6539184) is 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The canonical SMILES for 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is CCc1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
The InChIKey is APRXZRRHZZHJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S/c1-2-13-4-6-14(7-5-13)18-15(20)17-8-3-10-19-11-9-16-12-19/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,17,18,20).
What are the key properties of 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea?
1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea has a molecular weight of 288.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(3-imidazol-1-ylpropyl)thiourea is sourced from PubChem (CID 6539184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).