1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea

C18H25F2N3OS — CID 4230778

IUPAC1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
SMILESCCCCN(C(=S)Nc1cc(F)cc(F)c1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25F2N3OS/c1-3-4-7-23(17-5-8-22(9-6-17)13(2)24)18(25)21-16-11-14(19)10-15(20)12-16/h10-12,17H,3-9H2,1-2H3,(H,21,25)
InChIKeyJQMYUYPYFFOALU-UHFFFAOYSA-N
MW369.48 g/mol
LogP3.77
Rot. Bonds5

About 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea

1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea (PubChem CID 4230778) has the molecular formula C18H25F2N3OS and a molecular weight of 369.48 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
PubChem CID4230778
Molecular FormulaC18H25F2N3OS
Molecular Weight369.48 g/mol
Exact Mass369.17
IUPAC Name1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea
SMILESCCCCN(C(=S)Nc1cc(F)cc(F)c1)C1CCN(C(C)=O)CC1
InChIInChI=1S/C18H25F2N3OS/c1-3-4-7-23(17-5-8-22(9-6-17)13(2)24)18(25)21-16-11-14(19)10-15(20)12-16/h10-12,17H,3-9H2,1-2H3,(H,21,25)
InChIKeyJQMYUYPYFFOALU-UHFFFAOYSA-N
XLogP3.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea (CID 4230778) is 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea is CCCCN(C(=S)Nc1cc(F)cc(F)c1)C1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea?
The InChIKey is JQMYUYPYFFOALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3OS/c1-3-4-7-23(17-5-8-22(9-6-17)13(2)24)18(25)21-16-11-14(19)10-15(20)12-16/h10-12,17H,3-9H2,1-2H3,(H,21,25).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea?
1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea has a molecular weight of 369.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-1-butyl-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 4230778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).