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

C23H31FN4S — CID 17065763

IUPAC1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2ccc(F)cc2)Cc2cccnc2)CC(C)(C)N1
InChIInChI=1S/C23H31FN4S/c1-22(2)12-20(13-23(3,4)27-22)26-21(29)28(16-18-6-5-11-25-14-18)15-17-7-9-19(24)10-8-17/h5-11,14,20,27H,12-13,15-16H2,1-4H3,(H,26,29)
InChIKeyCMXMFZJSISYWDV-UHFFFAOYSA-N
MW414.59 g/mol
LogP4.41
Rot. Bonds5

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

1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065763) has the molecular formula C23H31FN4S and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065763
Molecular FormulaC23H31FN4S
Molecular Weight414.59 g/mol
Exact Mass414.23
IUPAC Name1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2ccc(F)cc2)Cc2cccnc2)CC(C)(C)N1
InChIInChI=1S/C23H31FN4S/c1-22(2)12-20(13-23(3,4)27-22)26-21(29)28(16-18-6-5-11-25-14-18)15-17-7-9-19(24)10-8-17/h5-11,14,20,27H,12-13,15-16H2,1-4H3,(H,26,29)
InChIKeyCMXMFZJSISYWDV-UHFFFAOYSA-N
XLogP4.41
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 54.41
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-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065882
1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066055
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)-1-(pyridin-4-ylmethyl)thiourea
CID 3626402
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
1-[(4-chlorophenyl)methyl]-3-methyl-1-(pyridin-3-ylmethyl)thiourea
CID 2726728
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065996
3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 4070113
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17376961

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065763) is 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(NC(=S)N(Cc2ccc(F)cc2)Cc2cccnc2)CC(C)(C)N1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is CMXMFZJSISYWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN4S/c1-22(2)12-20(13-23(3,4)27-22)26-21(29)28(16-18-6-5-11-25-14-18)15-17-7-9-19(24)10-8-17/h5-11,14,20,27H,12-13,15-16H2,1-4H3,(H,26,29).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 414.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).