1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

C26H47N5S — CID 17065996

IUPAC1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCN(CC)c1ccc(CN(CCCN(C)C)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C26H47N5S/c1-9-30(10-2)23-14-12-21(13-15-23)20-31(17-11-16-29(7)8)24(32)27-22-18-25(3,4)28-26(5,6)19-22/h12-15,22,28H,9-11,16-20H2,1-8H3,(H,27,32)
InChIKeyLYJUISYVFVOGJP-UHFFFAOYSA-N
MW461.76 g/mol
LogP4.47
Rot. Bonds10

About 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea

1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (PubChem CID 17065996) has the molecular formula C26H47N5S and a molecular weight of 461.76 g/mol. Its IUPAC name is 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
PubChem CID17065996
Molecular FormulaC26H47N5S
Molecular Weight461.76 g/mol
Exact Mass461.36
IUPAC Name1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
SMILESCCN(CC)c1ccc(CN(CCCN(C)C)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1
InChIInChI=1S/C26H47N5S/c1-9-30(10-2)23-14-12-21(13-15-23)20-31(17-11-16-29(7)8)24(32)27-22-18-25(3,4)28-26(5,6)19-22/h12-15,22,28H,9-11,16-20H2,1-8H3,(H,27,32)
InChIKeyLYJUISYVFVOGJP-UHFFFAOYSA-N
XLogP4.47
TPSA33.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.76
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The IUPAC name of 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea (CID 17065996) is 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is CCN(CC)c1ccc(CN(CCCN(C)C)C(=S)NC2CC(C)(C)NC(C)(C)C2)cc1.
What is the InChIKey of 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
The InChIKey is LYJUISYVFVOGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N5S/c1-9-30(10-2)23-14-12-21(13-15-23)20-31(17-11-16-29(7)8)24(32)27-22-18-25(3,4)28-26(5,6)19-22/h12-15,22,28H,9-11,16-20H2,1-8H3,(H,27,32).
What are the key properties of 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea?
1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea has a molecular weight of 461.76 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)phenyl]methyl]-1-[3-(dimethylamino)propyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea is sourced from PubChem (CID 17065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).