1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea

C25H36N4O2S — CID 3221007

IUPAC1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea
SMILESCCOc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H36N4O2S/c1-2-31-22-6-4-3-5-21(22)27-24(32)29-9-7-20(8-10-29)26-23(30)28-25-14-17-11-18(15-25)13-19(12-17)16-25/h3-6,17-20H,2,7-16H2,1H3,(H,27,32)(H2,26,28,30)
InChIKeyMOLVJFFPFIIAFF-UHFFFAOYSA-N
MW456.66 g/mol
LogP4.51
Rot. Bonds5

About 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea

1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea (PubChem CID 3221007) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea
PubChem CID3221007
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC Name1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea
SMILESCCOc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C25H36N4O2S/c1-2-31-22-6-4-3-5-21(22)27-24(32)29-9-7-20(8-10-29)26-23(30)28-25-14-17-11-18(15-25)13-19(12-17)16-25/h3-6,17-20H,2,7-16H2,1H3,(H,27,32)(H2,26,28,30)
InChIKeyMOLVJFFPFIIAFF-UHFFFAOYSA-N
XLogP4.51
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea (CID 3221007) is 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea is CCOc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The InChIKey is MOLVJFFPFIIAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-2-31-22-6-4-3-5-21(22)27-24(32)29-9-7-20(8-10-29)26-23(30)28-25-14-17-11-18(15-25)13-19(12-17)16-25/h3-6,17-20H,2,7-16H2,1H3,(H,27,32)(H2,26,28,30).
What are the key properties of 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea has a molecular weight of 456.66 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-[(2-ethoxyphenyl)carbamothioyl]piperidin-4-yl]urea is sourced from PubChem (CID 3221007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).