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

C23H31ClN4S — CID 17065776

IUPAC1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2cccc(Cl)c2)Cc2ccccn2)CC(C)(C)N1
InChIInChI=1S/C23H31ClN4S/c1-22(2)13-20(14-23(3,4)27-22)26-21(29)28(16-19-10-5-6-11-25-19)15-17-8-7-9-18(24)12-17/h5-12,20,27H,13-16H2,1-4H3,(H,26,29)
InChIKeyLSFIIVJHAUXMDN-UHFFFAOYSA-N
MW431.05 g/mol
LogP4.92
Rot. Bonds5

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

1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065776) has the molecular formula C23H31ClN4S and a molecular weight of 431.05 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065776
Molecular FormulaC23H31ClN4S
Molecular Weight431.05 g/mol
Exact Mass430.20
IUPAC Name1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2cccc(Cl)c2)Cc2ccccn2)CC(C)(C)N1
InChIInChI=1S/C23H31ClN4S/c1-22(2)13-20(14-23(3,4)27-22)26-21(29)28(16-19-10-5-6-11-25-19)15-17-8-7-9-18(24)12-17/h5-12,20,27H,13-16H2,1-4H3,(H,26,29)
InChIKeyLSFIIVJHAUXMDN-UHFFFAOYSA-N
XLogP4.92
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.05
LogP ≤ 54.92
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-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066055
ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
CID 17066026
1-benzyl-3-(5-chloro-2-methoxyphenyl)-1-(pyridin-2-ylmethyl)thiourea
CID 19630754
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 17065699
3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23736254
1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065822
1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065944
3-(3-chlorophenyl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1H-pyrazole-5-carboxamide;hydrochloride
CID 155970156
1-(3-chlorophenyl)-N-(pyridin-2-ylmethyl)methanamine
CID 4719779
3-cycloheptyl-1-(pyridin-3-ylmethyl)-1-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17383941

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065776) is 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(NC(=S)N(Cc2cccc(Cl)c2)Cc2ccccn2)CC(C)(C)N1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is LSFIIVJHAUXMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4S/c1-22(2)13-20(14-23(3,4)27-22)26-21(29)28(16-19-10-5-6-11-25-19)15-17-8-7-9-18(24)12-17/h5-12,20,27H,13-16H2,1-4H3,(H,26,29).
What are the key properties of 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 431.05 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).