[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea

C24H26N2O3S — CID 44573673

IUPAC[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C24H26N2O3S/c25-24(30)26-19-9-7-12-21(17-19)27-15-5-2-6-16-28-22-13-8-14-23(18-22)29-20-10-3-1-4-11-20/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,25,26,30)
InChIKeyMGEHPCHKJZCFRV-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.76
Rot. Bonds11

About [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea

[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea (PubChem CID 44573673) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea
PubChem CID44573673
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc(Oc3ccccc3)c2)c1
InChIInChI=1S/C24H26N2O3S/c25-24(30)26-19-9-7-12-21(17-19)27-15-5-2-6-16-28-22-13-8-14-23(18-22)29-20-10-3-1-4-11-20/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,25,26,30)
InChIKeyMGEHPCHKJZCFRV-UHFFFAOYSA-N
XLogP5.76
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.76
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 [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea (CID 44573673) is [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2cccc(Oc3ccccc3)c2)c1.
What is the InChIKey of [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea?
The InChIKey is MGEHPCHKJZCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3S/c25-24(30)26-19-9-7-12-21(17-19)27-15-5-2-6-16-28-22-13-8-14-23(18-22)29-20-10-3-1-4-11-20/h1,3-4,7-14,17-18H,2,5-6,15-16H2,(H3,25,26,30).
What are the key properties of [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea?
[3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea has a molecular weight of 422.55 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(3-phenoxyphenoxy)pentoxy]phenyl]thiourea is sourced from PubChem (CID 44573673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).