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

C20H22N4OS — CID 6539188

IUPAC1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c26-20(22-11-4-13-24-14-12-21-16-24)23-18-7-9-19(10-8-18)25-15-17-5-2-1-3-6-17/h1-3,5-10,12,14,16H,4,11,13,15H2,(H2,22,23,26)
InChIKeyKDLMAYKKEIDNEO-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.84
Rot. Bonds8

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

1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 6539188) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID6539188
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea
SMILESS=C(NCCCn1ccnc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H22N4OS/c26-20(22-11-4-13-24-14-12-21-16-24)23-18-7-9-19(10-8-18)25-15-17-5-2-1-3-6-17/h1-3,5-10,12,14,16H,4,11,13,15H2,(H2,22,23,26)
InChIKeyKDLMAYKKEIDNEO-UHFFFAOYSA-N
XLogP3.84
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.84
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-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea (CID 6539188) is 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea is S=C(NCCCn1ccnc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is KDLMAYKKEIDNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c26-20(22-11-4-13-24-14-12-21-16-24)23-18-7-9-19(10-8-18)25-15-17-5-2-1-3-6-17/h1-3,5-10,12,14,16H,4,11,13,15H2,(H2,22,23,26).
What are the key properties of 1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea?
1-(3-imidazol-1-ylpropyl)-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 366.49 g/mol, XLogP of 3.84, 8 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-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 6539188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).