1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C25H34FN3OS — CID 17065876

IUPAC1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(Cc2cccc(F)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C25H34FN3OS/c1-24(2)14-21(15-25(3,4)28-24)27-23(31)29(17-19-7-6-8-20(26)13-19)16-18-9-11-22(30-5)12-10-18/h6-13,21,28H,14-17H2,1-5H3,(H,27,31)
InChIKeyAOXLZAMYKXRJSJ-UHFFFAOYSA-N
MW443.63 g/mol
LogP5.02
Rot. Bonds6

About 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065876) has the molecular formula C25H34FN3OS and a molecular weight of 443.63 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065876
Molecular FormulaC25H34FN3OS
Molecular Weight443.63 g/mol
Exact Mass443.24
IUPAC Name1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCOc1ccc(CN(Cc2cccc(F)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C25H34FN3OS/c1-24(2)14-21(15-25(3,4)28-24)27-23(31)29(17-19-7-6-8-20(26)13-19)16-18-9-11-22(30-5)12-10-18/h6-13,21,28H,14-17H2,1-5H3,(H,27,31)
InChIKeyAOXLZAMYKXRJSJ-UHFFFAOYSA-N
XLogP5.02
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065882
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
N'-[(3-fluorophenyl)methyl]-N,N'-dimethylmethanediamine;N'-[(4-methoxyphenyl)methyl]-N,N'-dimethylmethanediamine
CID 177179048
N-[(3-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 99930241
N-[(4-methoxyphenyl)methyl]-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 2215150
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065996
3-cyclooctyl-1-[2-(dimethylamino)ethyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 17065647
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
3-(2,6-dimethylphenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 17369584

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065876) is 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is COc1ccc(CN(Cc2cccc(F)c2)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is AOXLZAMYKXRJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3OS/c1-24(2)14-21(15-25(3,4)28-24)27-23(31)29(17-19-7-6-8-20(26)13-19)16-18-9-11-22(30-5)12-10-18/h6-13,21,28H,14-17H2,1-5H3,(H,27,31).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 443.63 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).