4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide

C20H21ClN2O2S — CID 45269041

IUPAC4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide
SMILESNC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21
InChIInChI=1S/C20H21ClN2O2S/c21-15-7-9-16(10-8-15)24-13-2-1-3-14-25-19-6-4-5-18-17(19)11-12-23(18)20(22)26/h4-12H,1-3,13-14H2,(H2,22,26)
InChIKeyQTZKEESCIRIGOT-UHFFFAOYSA-N
MW388.92 g/mol
LogP5.01
Rot. Bonds8

About 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide

4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide (PubChem CID 45269041) has the molecular formula C20H21ClN2O2S and a molecular weight of 388.92 g/mol. Its IUPAC name is 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide.

Molecular Properties

Compound Name4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide
PubChem CID45269041
Molecular FormulaC20H21ClN2O2S
Molecular Weight388.92 g/mol
Exact Mass388.10
IUPAC Name4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide
SMILESNC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21
InChIInChI=1S/C20H21ClN2O2S/c21-15-7-9-16(10-8-15)24-13-2-1-3-14-25-19-6-4-5-18-17(19)11-12-23(18)20(22)26/h4-12H,1-3,13-14H2,(H2,22,26)
InChIKeyQTZKEESCIRIGOT-UHFFFAOYSA-N
XLogP5.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.92
LogP ≤ 55.01
H-Bond Donors ≤ 51
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 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide?
The IUPAC name of 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide (CID 45269041) is 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide.
What is the SMILES notation for 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide?
The canonical SMILES for 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide is NC(=S)n1ccc2c(OCCCCCOc3ccc(Cl)cc3)cccc21.
What is the InChIKey of 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide?
The InChIKey is QTZKEESCIRIGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2S/c21-15-7-9-16(10-8-15)24-13-2-1-3-14-25-19-6-4-5-18-17(19)11-12-23(18)20(22)26/h4-12H,1-3,13-14H2,(H2,22,26).
What are the key properties of 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide?
4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide has a molecular weight of 388.92 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenoxy)pentoxy]indole-1-carbothioamide is sourced from PubChem (CID 45269041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).