[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea

C20H23N3O2S — CID 44573796

IUPAC[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H23N3O2S/c21-20(26)23-15-6-4-7-16(14-15)24-12-2-1-3-13-25-19-9-5-8-18-17(19)10-11-22-18/h4-11,14,22H,1-3,12-13H2,(H3,21,23,26)
InChIKeyGHFGCQFUKKKBAC-UHFFFAOYSA-N
MW369.49 g/mol
LogP4.45
Rot. Bonds9

About [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea

[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea (PubChem CID 44573796) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea.

Molecular Properties

Compound Name[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea
PubChem CID44573796
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea
SMILESNC(=S)Nc1cccc(OCCCCCOc2cccc3[nH]ccc23)c1
InChIInChI=1S/C20H23N3O2S/c21-20(26)23-15-6-4-7-16(14-15)24-12-2-1-3-13-25-19-9-5-8-18-17(19)10-11-22-18/h4-11,14,22H,1-3,12-13H2,(H3,21,23,26)
InChIKeyGHFGCQFUKKKBAC-UHFFFAOYSA-N
XLogP4.45
TPSA72.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 54.45
H-Bond Donors ≤ 53
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 [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea?
The IUPAC name of [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea (CID 44573796) is [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea.
What is the SMILES notation for [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea?
The canonical SMILES for [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea is NC(=S)Nc1cccc(OCCCCCOc2cccc3[nH]ccc23)c1.
What is the InChIKey of [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea?
The InChIKey is GHFGCQFUKKKBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c21-20(26)23-15-6-4-7-16(14-15)24-12-2-1-3-13-25-19-9-5-8-18-17(19)10-11-22-18/h4-11,14,22H,1-3,12-13H2,(H3,21,23,26).
What are the key properties of [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea?
[3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea has a molecular weight of 369.49 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(1H-indol-4-yloxy)pentoxy]phenyl]thiourea is sourced from PubChem (CID 44573796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).