1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

C26H36N4O2S — CID 25414870

IUPAC1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccccc1NC(=S)N1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C26H36N4O2S/c1-32-23-5-3-2-4-22(23)28-25(33)30-20-6-7-21(30)12-19(11-20)27-24(31)29-26-13-16-8-17(14-26)10-18(9-16)15-26/h2-5,16-21H,6-15H2,1H3,(H,28,33)(H2,27,29,31)/t16?,17?,18?,19?,20-,21+,26?
InChIKeyPODYNAKGCGXXAH-BKQVXRIPSA-N
MW468.67 g/mol
LogP4.66
Rot. Bonds4

About 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 25414870) has the molecular formula C26H36N4O2S and a molecular weight of 468.67 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID25414870
Molecular FormulaC26H36N4O2S
Molecular Weight468.67 g/mol
Exact Mass468.26
IUPAC Name1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccccc1NC(=S)N1[C@@H]2CC[C@H]1CC(NC(=O)NC13CC4CC(CC(C4)C1)C3)C2
InChIInChI=1S/C26H36N4O2S/c1-32-23-5-3-2-4-22(23)28-25(33)30-20-6-7-21(30)12-19(11-20)27-24(31)29-26-13-16-8-17(14-26)10-18(9-16)15-26/h2-5,16-21H,6-15H2,1H3,(H,28,33)(H2,27,29,31)/t16?,17?,18?,19?,20-,21+,26?
InChIKeyPODYNAKGCGXXAH-BKQVXRIPSA-N
XLogP4.66
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.67
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111319
1-(1-adamantyl)-3-[(1S,5S)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111320
1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 25414893
N-(1-adamantylcarbamoyl)-2-(2-methoxyanilino)acetamide
CID 9345285
2-[[2-(1-adamantylamino)-2-oxoethyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 9029544
(2R)-2-(1-adamantylamino)-N-(2-methoxyphenyl)propanamide
CID 9358506
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
1-[(1R,5R)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(2-methoxyphenyl)urea
CID 98110150
1-[8-(furan-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-(2-methoxyphenyl)urea
CID 3217823
1-[1-(1-adamantyl)ethyl]-3-(2-methoxyphenyl)urea
CID 108866526
[4-(1-adamantylcarbamoylamino)cyclohexyl] benzoate
CID 59168665
1-(1-adamantyl)-3-cyclopropylurea
CID 3128946

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 25414870) is 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is COc1ccccc1NC(=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-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is PODYNAKGCGXXAH-BKQVXRIPSA-N. The full InChI is InChI=1S/C26H36N4O2S/c1-32-23-5-3-2-4-22(23)28-25(33)30-20-6-7-21(30)12-19(11-20)27-24(31)29-26-13-16-8-17(14-26)10-18(9-16)15-26/h2-5,16-21H,6-15H2,1H3,(H,28,33)(H2,27,29,31)/t16?,17?,18?,19?,20-,21+,26?.
What are the key properties of 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 468.67 g/mol, XLogP of 4.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 25414870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).