1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea

C23H33N3OS — CID 23296337

IUPAC1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
SMILESS=C(NCCCCCCCCCCCOc1ccccc1)Nc1ccncc1
InChIInChI=1S/C23H33N3OS/c28-23(26-21-15-18-24-19-16-21)25-17-11-6-4-2-1-3-5-7-12-20-27-22-13-9-8-10-14-22/h8-10,13-16,18-19H,1-7,11-12,17,20H2,(H2,24,25,26,28)
InChIKeyVBHOXNSJKJLRGY-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.96
Rot. Bonds14

About 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea

1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea (PubChem CID 23296337) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea.

Molecular Properties

Compound Name1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
PubChem CID23296337
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC Name1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea
SMILESS=C(NCCCCCCCCCCCOc1ccccc1)Nc1ccncc1
InChIInChI=1S/C23H33N3OS/c28-23(26-21-15-18-24-19-16-21)25-17-11-6-4-2-1-3-5-7-12-20-27-22-13-9-8-10-14-22/h8-10,13-16,18-19H,1-7,11-12,17,20H2,(H2,24,25,26,28)
InChIKeyVBHOXNSJKJLRGY-UHFFFAOYSA-N
XLogP5.96
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.96
H-Bond Donors ≤ 52
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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Related Compounds

1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(2-phenylethyl)-3-pyridin-4-ylthiourea
CID 19655618
1-(4-phenoxybutyl)-3-phenylurea
CID 19353776
1-[4-(difluoromethoxy)phenyl]-3-(3-phenoxypropyl)thiourea
CID 9238435
1-[6-(4-chlorophenoxy)hexyl]-3-pyridin-4-ylurea
CID 67416108
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(4-butylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684446
1-(4-phenylphenyl)-3-(3-pyridin-4-yloxypropyl)urea
CID 166219931
1-(4-bromophenyl)-3-[7-[3-(carbamothioylamino)phenoxy]heptyl]thiourea
CID 25126334
1-(4-bromophenyl)-3-[6-[3-(carbamothioylamino)phenoxy]hexyl]thiourea
CID 25126667
4-(5-phenoxypentyl)pyridine
CID 117060417

Frequently Asked Questions

What is the IUPAC name of 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea?
The IUPAC name of 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea (CID 23296337) is 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea.
What is the SMILES notation for 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea?
The canonical SMILES for 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea is S=C(NCCCCCCCCCCCOc1ccccc1)Nc1ccncc1.
What is the InChIKey of 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea?
The InChIKey is VBHOXNSJKJLRGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c28-23(26-21-15-18-24-19-16-21)25-17-11-6-4-2-1-3-5-7-12-20-27-22-13-9-8-10-14-22/h8-10,13-16,18-19H,1-7,11-12,17,20H2,(H2,24,25,26,28).
What are the key properties of 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea?
1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea has a molecular weight of 399.60 g/mol, XLogP of 5.96, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(11-phenoxyundecyl)-3-pyridin-4-ylthiourea is sourced from PubChem (CID 23296337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).