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

C14H18N4OS — CID 2917732

IUPAC1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4OS/c1-19-13-5-3-12(4-6-13)17-14(20)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,20)
InChIKeyVLASDOVTGWEWMG-UHFFFAOYSA-N
MW290.39 g/mol
LogP2.27
Rot. Bonds6

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

1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea (PubChem CID 2917732) has the molecular formula C14H18N4OS and a molecular weight of 290.39 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
PubChem CID2917732
Molecular FormulaC14H18N4OS
Molecular Weight290.39 g/mol
Exact Mass290.12
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChIInChI=1S/C14H18N4OS/c1-19-13-5-3-12(4-6-13)17-14(20)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,20)
InChIKeyVLASDOVTGWEWMG-UHFFFAOYSA-N
XLogP2.27
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methoxyphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea (CID 2917732) is 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NCCCn2ccnc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is VLASDOVTGWEWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4OS/c1-19-13-5-3-12(4-6-13)17-14(20)16-7-2-9-18-10-8-15-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H2,16,17,20).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 290.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-imidazol-1-ylpropyl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 2917732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).