1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea

C23H27F4N3OS — CID 18511639

IUPAC1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1c(F)cccc1F)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F4N3OS/c1-29(23(32)28-22-19(25)5-4-6-20(22)26)16-9-12-30(13-10-16)11-2-3-14-31-17-7-8-18(24)21(27)15-17/h4-8,15-16H,2-3,9-14H2,1H3,(H,28,32)
InChIKeyWDZMTSHZEFJDKG-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.20
Rot. Bonds8

About 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea

1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea (PubChem CID 18511639) has the molecular formula C23H27F4N3OS and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea
PubChem CID18511639
Molecular FormulaC23H27F4N3OS
Molecular Weight469.55 g/mol
Exact Mass469.18
IUPAC Name1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea
SMILESCN(C(=S)Nc1c(F)cccc1F)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C23H27F4N3OS/c1-29(23(32)28-22-19(25)5-4-6-20(22)26)16-9-12-30(13-10-16)11-2-3-14-31-17-7-8-18(24)21(27)15-17/h4-8,15-16H,2-3,9-14H2,1H3,(H,28,32)
InChIKeyWDZMTSHZEFJDKG-UHFFFAOYSA-N
XLogP5.20
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.20
H-Bond Donors ≤ 51
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 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea?
The IUPAC name of 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea (CID 18511639) is 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea.
What is the SMILES notation for 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea?
The canonical SMILES for 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea is CN(C(=S)Nc1c(F)cccc1F)C1CCN(CCCCOc2ccc(F)c(F)c2)CC1.
What is the InChIKey of 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea?
The InChIKey is WDZMTSHZEFJDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N3OS/c1-29(23(32)28-22-19(25)5-4-6-20(22)26)16-9-12-30(13-10-16)11-2-3-14-31-17-7-8-18(24)21(27)15-17/h4-8,15-16H,2-3,9-14H2,1H3,(H,28,32).
What are the key properties of 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea?
1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea has a molecular weight of 469.55 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-3-(2,6-difluorophenyl)-1-methylthiourea is sourced from PubChem (CID 18511639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).