3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C22H28Cl2N4S — CID 17376961

IUPAC3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(N(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2Cl)CC(C)(C)N1
InChIInChI=1S/C22H28Cl2N4S/c1-21(2)11-17(12-22(3,4)27-21)28(14-15-6-5-9-25-13-15)20(29)26-19-10-16(23)7-8-18(19)24/h5-10,13,17,27H,11-12,14H2,1-4H3,(H,26,29)
InChIKeyADECCIAVMUMFMP-UHFFFAOYSA-N
MW451.47 g/mol
LogP5.90
Rot. Bonds4

About 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17376961) has the molecular formula C22H28Cl2N4S and a molecular weight of 451.47 g/mol. Its IUPAC name is 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17376961
Molecular FormulaC22H28Cl2N4S
Molecular Weight451.47 g/mol
Exact Mass450.14
IUPAC Name3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(N(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2Cl)CC(C)(C)N1
InChIInChI=1S/C22H28Cl2N4S/c1-21(2)11-17(12-22(3,4)27-21)28(14-15-6-5-9-25-13-15)20(29)26-19-10-16(23)7-8-18(19)24/h5-10,13,17,27H,11-12,14H2,1-4H3,(H,26,29)
InChIKeyADECCIAVMUMFMP-UHFFFAOYSA-N
XLogP5.90
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.47
LogP ≤ 55.90
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

3-(2-chloro-5-methylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 17132518
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941
1-cyclopentyl-3-(3,5-dimethylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4605264
3-[2-chloro-4-(trifluoromethyl)phenyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 44668869
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
3-(2,5-dimethylphenyl)-1-[(4-fluorophenyl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371005
1-cyclopentyl-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3390068
1-[(2,4-dichlorophenyl)methyl]-3-(2,4-dimethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4228715
3-(4-butylphenyl)-1-cyclopropyl-1-(pyridin-3-ylmethyl)thiourea
CID 3499809
3-(2-chlorophenyl)-1-[(3-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 17379399
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17371013
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2-methylphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 17369601

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17376961) is 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(N(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2Cl)CC(C)(C)N1.
What is the InChIKey of 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is ADECCIAVMUMFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4S/c1-21(2)11-17(12-22(3,4)27-21)28(14-15-6-5-9-25-13-15)20(29)26-19-10-16(23)7-8-18(19)24/h5-10,13,17,27H,11-12,14H2,1-4H3,(H,26,29).
What are the key properties of 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 451.47 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorophenyl)-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17376961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).