1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C16H24N4O2S — CID 2878808

IUPAC1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1
InChIInChI=1S/C16H24N4O2S/c1-15(2)9-12(10-16(3,4)19-15)18-14(23)17-11-5-7-13(8-6-11)20(21)22/h5-8,12,19H,9-10H2,1-4H3,(H2,17,18,23)
InChIKeyOIJBQXGZUNVIRM-UHFFFAOYSA-N
MW336.46 g/mol
LogP3.19
Rot. Bonds3

About 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 2878808) has the molecular formula C16H24N4O2S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID2878808
Molecular FormulaC16H24N4O2S
Molecular Weight336.46 g/mol
Exact Mass336.16
IUPAC Name1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1
InChIInChI=1S/C16H24N4O2S/c1-15(2)9-12(10-16(3,4)19-15)18-14(23)17-11-5-7-13(8-6-11)20(21)22/h5-8,12,19H,9-10H2,1-4H3,(H2,17,18,23)
InChIKeyOIJBQXGZUNVIRM-UHFFFAOYSA-N
XLogP3.19
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 2878808) is 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CC1(C)CC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC(C)(C)N1.
What is the InChIKey of 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is OIJBQXGZUNVIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S/c1-15(2)9-12(10-16(3,4)19-15)18-14(23)17-11-5-7-13(8-6-11)20(21)22/h5-8,12,19H,9-10H2,1-4H3,(H2,17,18,23).
What are the key properties of 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 336.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 2878808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).