1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C22H31N3OS — CID 17065741

IUPAC1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2ccccc2)Cc2ccco2)CC(C)(C)N1
InChIInChI=1S/C22H31N3OS/c1-21(2)13-18(14-22(3,4)24-21)23-20(27)25(16-19-11-8-12-26-19)15-17-9-6-5-7-10-17/h5-12,18,24H,13-16H2,1-4H3,(H,23,27)
InChIKeyHQKFBYGNHIWPNV-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.47
Rot. Bonds5

About 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065741) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065741
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC Name1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)N(Cc2ccccc2)Cc2ccco2)CC(C)(C)N1
InChIInChI=1S/C22H31N3OS/c1-21(2)13-18(14-22(3,4)24-21)23-20(27)25(16-19-11-8-12-26-19)15-17-9-6-5-7-10-17/h5-12,18,24H,13-16H2,1-4H3,(H,23,27)
InChIKeyHQKFBYGNHIWPNV-UHFFFAOYSA-N
XLogP4.47
TPSA40.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.47
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-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066055
1-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066000
1-(furan-2-ylmethyl)-1-(2-methylcyclohexyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066047
ethyl 2-[benzyl-[(2,2,6,6-tetramethylpiperidin-4-yl)carbamothioyl]amino]acetate
CID 17066026
1-[(4-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065763
1-[(3-methoxyphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065882
1-benzyl-1-(furan-2-ylmethyl)-3-propylthiourea
CID 17385332
3-cyclooctyl-1-[[4-(dimethylamino)phenyl]methyl]-1-(furan-2-ylmethyl)thiourea
CID 17065435
1-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
3-cycloheptyl-1-(furan-2-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]thiourea
CID 17383933
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
N-(furan-2-ylmethyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108517632

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065741) is 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(NC(=S)N(Cc2ccccc2)Cc2ccco2)CC(C)(C)N1.
What is the InChIKey of 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is HQKFBYGNHIWPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c1-21(2)13-18(14-22(3,4)24-21)23-20(27)25(16-19-11-8-12-26-19)15-17-9-6-5-7-10-17/h5-12,18,24H,13-16H2,1-4H3,(H,23,27).
What are the key properties of 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 385.58 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).