1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea

C24H24F2N4O2S — CID 143054984

IUPAC1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea
SMILESCCCCOc1cc(NC(=S)Nc2ccccc2)nc(N)c1CC(=O)c1c(F)cccc1F
InChIInChI=1S/C24H24F2N4O2S/c1-2-3-12-32-20-14-21(30-24(33)28-15-8-5-4-6-9-15)29-23(27)16(20)13-19(31)22-17(25)10-7-11-18(22)26/h4-11,14H,2-3,12-13H2,1H3,(H4,27,28,29,30,33)
InChIKeyDVJJNWVDBXZYQM-UHFFFAOYSA-N
MW470.55 g/mol
LogP5.36
Rot. Bonds9

About 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea

1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea (PubChem CID 143054984) has the molecular formula C24H24F2N4O2S and a molecular weight of 470.55 g/mol. Its IUPAC name is 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea
PubChem CID143054984
Molecular FormulaC24H24F2N4O2S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea
SMILESCCCCOc1cc(NC(=S)Nc2ccccc2)nc(N)c1CC(=O)c1c(F)cccc1F
InChIInChI=1S/C24H24F2N4O2S/c1-2-3-12-32-20-14-21(30-24(33)28-15-8-5-4-6-9-15)29-23(27)16(20)13-19(31)22-17(25)10-7-11-18(22)26/h4-11,14H,2-3,12-13H2,1H3,(H4,27,28,29,30,33)
InChIKeyDVJJNWVDBXZYQM-UHFFFAOYSA-N
XLogP5.36
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea?
The IUPAC name of 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea (CID 143054984) is 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea.
What is the SMILES notation for 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea?
The canonical SMILES for 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea is CCCCOc1cc(NC(=S)Nc2ccccc2)nc(N)c1CC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea?
The InChIKey is DVJJNWVDBXZYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O2S/c1-2-3-12-32-20-14-21(30-24(33)28-15-8-5-4-6-9-15)29-23(27)16(20)13-19(31)22-17(25)10-7-11-18(22)26/h4-11,14H,2-3,12-13H2,1H3,(H4,27,28,29,30,33).
What are the key properties of 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea?
1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea has a molecular weight of 470.55 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-amino-4-butoxy-5-[2-(2,6-difluorophenyl)-2-oxoethyl]-2-pyridinyl]-3-phenylthiourea is sourced from PubChem (CID 143054984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).