1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

C27H38N4O3S — CID 98111319

IUPAC1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccc(NC(=S)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1
InChIInChI=1S/C27H38N4O3S/c1-33-22-5-6-23(24(12-22)34-2)29-26(35)31-20-3-4-21(31)11-19(10-20)28-25(32)30-27-13-16-7-17(14-27)9-18(8-16)15-27/h5-6,12,16-21H,3-4,7-11,13-15H2,1-2H3,(H,29,35)(H2,28,30,32)/t16?,17?,18?,20-,21-,27?/m1/s1
InChIKeyFIYOFOWNRAVWGF-GVPNEKTASA-N
MW498.69 g/mol
LogP4.66
Rot. Bonds5

About 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea

1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 98111319) has the molecular formula C27H38N4O3S and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID98111319
Molecular FormulaC27H38N4O3S
Molecular Weight498.69 g/mol
Exact Mass498.27
IUPAC Name1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCOc1ccc(NC(=S)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1
InChIInChI=1S/C27H38N4O3S/c1-33-22-5-6-23(24(12-22)34-2)29-26(35)31-20-3-4-21(31)11-19(10-20)28-25(32)30-27-13-16-7-17(14-27)9-18(8-16)15-27/h5-6,12,16-21H,3-4,7-11,13-15H2,1-2H3,(H,29,35)(H2,28,30,32)/t16?,17?,18?,20-,21-,27?/m1/s1
InChIKeyFIYOFOWNRAVWGF-GVPNEKTASA-N
XLogP4.66
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 98111319) is 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is COc1ccc(NC(=S)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)c(OC)c1.
What is the InChIKey of 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is FIYOFOWNRAVWGF-GVPNEKTASA-N. The full InChI is InChI=1S/C27H38N4O3S/c1-33-22-5-6-23(24(12-22)34-2)29-26(35)31-20-3-4-21(31)11-19(10-20)28-25(32)30-27-13-16-7-17(14-27)9-18(8-16)15-27/h5-6,12,16-21H,3-4,7-11,13-15H2,1-2H3,(H,29,35)(H2,28,30,32)/t16?,17?,18?,20-,21-,27?/m1/s1.
What are the key properties of 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 498.69 g/mol, XLogP of 4.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(1R,5R)-8-[(2,4-dimethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 98111319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).