3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C25H34FN3S — CID 17371005

IUPAC3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)NC(C)(C)C2)c1
InChIInChI=1S/C25H34FN3S/c1-17-7-8-18(2)22(13-17)27-23(30)29(16-19-9-11-20(26)12-10-19)21-14-24(3,4)28-25(5,6)15-21/h7-13,21,28H,14-16H2,1-6H3,(H,27,30)
InChIKeyNZBAPFVVQULVRE-UHFFFAOYSA-N
MW427.63 g/mol
LogP5.95
Rot. Bonds4

About 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17371005) has the molecular formula C25H34FN3S and a molecular weight of 427.63 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17371005
Molecular FormulaC25H34FN3S
Molecular Weight427.63 g/mol
Exact Mass427.25
IUPAC Name3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCc1ccc(C)c(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)NC(C)(C)C2)c1
InChIInChI=1S/C25H34FN3S/c1-17-7-8-18(2)22(13-17)27-23(30)29(16-19-9-11-20(26)12-10-19)21-14-24(3,4)28-25(5,6)15-21/h7-13,21,28H,14-16H2,1-6H3,(H,27,30)
InChIKeyNZBAPFVVQULVRE-UHFFFAOYSA-N
XLogP5.95
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.63
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371039
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-methylthiourea
CID 8683472
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 44668869
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17376961
1-cyclopentyl-3-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]thiourea
CID 3369865
1-(2,5-dimethylphenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673518
1-cyclopentyl-1-[(4-fluorophenyl)methyl]-3-methylthiourea
CID 3417353
1-(2,5-dimethylphenyl)-3-(4-fluorophenyl)thiourea
CID 681237
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371013
3-(2,5-dimethoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 23098510
1-[(3,4-dichlorophenyl)methyl]-3-(2,5-dimethylphenyl)-1-methylthiourea
CID 8683450
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 44665655

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17371005) is 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is Cc1ccc(C)c(NC(=S)N(Cc2ccc(F)cc2)C2CC(C)(C)NC(C)(C)C2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is NZBAPFVVQULVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3S/c1-17-7-8-18(2)22(13-17)27-23(30)29(16-19-9-11-20(26)12-10-19)21-14-24(3,4)28-25(5,6)15-21/h7-13,21,28H,14-16H2,1-6H3,(H,27,30).
What are the key properties of 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 427.63 g/mol, XLogP of 5.95, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17371005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).