1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C20H31N3S — CID 17066055

IUPAC1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESC=CCN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H31N3S/c1-6-12-23(15-16-10-8-7-9-11-16)18(24)21-17-13-19(2,3)22-20(4,5)14-17/h6-11,17,22H,1,12-15H2,2-5H3,(H,21,24)
InChIKeyOQBMECKMAJRPTB-UHFFFAOYSA-N
MW345.56 g/mol
LogP3.86
Rot. Bonds5

About 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17066055) has the molecular formula C20H31N3S and a molecular weight of 345.56 g/mol. Its IUPAC name is 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17066055
Molecular FormulaC20H31N3S
Molecular Weight345.56 g/mol
Exact Mass345.22
IUPAC Name1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESC=CCN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C20H31N3S/c1-6-12-23(15-16-10-8-7-9-11-16)18(24)21-17-13-19(2,3)22-20(4,5)14-17/h6-11,17,22H,1,12-15H2,2-5H3,(H,21,24)
InChIKeyOQBMECKMAJRPTB-UHFFFAOYSA-N
XLogP3.86
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.56
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-(furan-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065741
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-[(3-fluorophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065876
1-[(5-methylfuran-2-yl)methyl]-1-(2-phenylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066000
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
N-benzyl-N-prop-2-enylcarbamodithioate
CID 171600521
sodium N-benzyl-N-prop-2-enylcarbamodithioate
CID 118484135
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065996
1-[(2-fluorophenyl)methyl]-1-(2-morpholin-4-ylethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17066016
1-benzyl-3-cyclohexyl-1-ethylthiourea
CID 5098448

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17066055) is 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is C=CCN(Cc1ccccc1)C(=S)NC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is OQBMECKMAJRPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3S/c1-6-12-23(15-16-10-8-7-9-11-16)18(24)21-17-13-19(2,3)22-20(4,5)14-17/h6-11,17,22H,1,12-15H2,2-5H3,(H,21,24).
What are the key properties of 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 345.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-prop-2-enyl-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17066055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).