1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

C24H40N4O2S — CID 98111295

IUPAC1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOCCCNC(=S)N1[C@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C24H40N4O2S/c1-2-30-7-3-6-25-23(31)28-20-4-5-21(28)12-19(11-20)26-22(29)27-24-13-16-8-17(14-24)10-18(9-16)15-24/h16-21H,2-15H2,1H3,(H,25,31)(H2,26,27,29)/t16?,17?,18?,20-,21-,24?/m0/s1
InChIKeyWUWHNPFRCNXHHX-BOSZTNLGSA-N
MW448.68 g/mol
LogP3.55
Rot. Bonds7

About 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 98111295) has the molecular formula C24H40N4O2S and a molecular weight of 448.68 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID98111295
Molecular FormulaC24H40N4O2S
Molecular Weight448.68 g/mol
Exact Mass448.29
IUPAC Name1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOCCCNC(=S)N1[C@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C24H40N4O2S/c1-2-30-7-3-6-25-23(31)28-20-4-5-21(28)12-19(11-20)26-22(29)27-24-13-16-8-17(14-24)10-18(9-16)15-24/h16-21H,2-15H2,1H3,(H,25,31)(H2,26,27,29)/t16?,17?,18?,20-,21-,24?/m0/s1
InChIKeyWUWHNPFRCNXHHX-BOSZTNLGSA-N
XLogP3.55
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.68
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 98111295) is 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is CCOCCCNC(=S)N1[C@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is WUWHNPFRCNXHHX-BOSZTNLGSA-N. The full InChI is InChI=1S/C24H40N4O2S/c1-2-30-7-3-6-25-23(31)28-20-4-5-21(28)12-19(11-20)26-22(29)27-24-13-16-8-17(14-24)10-18(9-16)15-24/h16-21H,2-15H2,1H3,(H,25,31)(H2,26,27,29)/t16?,17?,18?,20-,21-,24?/m0/s1.
What are the key properties of 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 448.68 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 98111295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).