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

C27H38N4O2S — CID 25414893

IUPAC1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOc1ccc(NC(=S)N2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1
InChIInChI=1S/C27H38N4O2S/c1-2-33-24-7-3-20(4-8-24)29-26(34)31-22-5-6-23(31)13-21(12-22)28-25(32)30-27-14-17-9-18(15-27)11-19(10-17)16-27/h3-4,7-8,17-19,21-23H,2,5-6,9-16H2,1H3,(H,29,34)(H2,28,30,32)/t17?,18?,19?,21?,22-,23+,27?
InChIKeyIPMNMIIPBXKKNP-QTBGHAFLSA-N
MW482.69 g/mol
LogP5.05
Rot. Bonds5

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

1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 25414893) has the molecular formula C27H38N4O2S and a molecular weight of 482.69 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID25414893
Molecular FormulaC27H38N4O2S
Molecular Weight482.69 g/mol
Exact Mass482.27
IUPAC Name1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOc1ccc(NC(=S)N2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1
InChIInChI=1S/C27H38N4O2S/c1-2-33-24-7-3-20(4-8-24)29-26(34)31-22-5-6-23(31)13-21(12-22)28-25(32)30-27-14-17-9-18(15-27)11-19(10-17)16-27/h3-4,7-8,17-19,21-23H,2,5-6,9-16H2,1H3,(H,29,34)(H2,28,30,32)/t17?,18?,19?,21?,22-,23+,27?
InChIKeyIPMNMIIPBXKKNP-QTBGHAFLSA-N
XLogP5.05
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.69
LogP ≤ 55.05
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-(4-ethoxyphenyl)thiourea
CID 2890490
1-(1-adamantyl)-3-[(1R,5S)-8-[(2-methoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 25414870
1-cyclopropyl-3-(4-ethoxyphenyl)urea
CID 17264486
N-[(1S,5S)-9-[(4-methoxyphenyl)carbamothioyl]-9-azabicyclo[3.3.1]nonan-3-yl]acetamide
CID 50937875
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
1-(4-ethoxyphenyl)-3-(oxolan-3-yl)urea
CID 115758908
(2R,6S)-N-(4-ethoxyphenyl)-2,6-dimethylpiperidine-1-carbothioamide
CID 971234
N-(1-adamantyl)-2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5214259
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 25414893) is 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is CCOc1ccc(NC(=S)N2[C@@H]3CC[C@H]2CC(NC(=O)NC24CC5CC(CC(C5)C2)C4)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is IPMNMIIPBXKKNP-QTBGHAFLSA-N. The full InChI is InChI=1S/C27H38N4O2S/c1-2-33-24-7-3-20(4-8-24)29-26(34)31-22-5-6-23(31)13-21(12-22)28-25(32)30-27-14-17-9-18(15-27)11-19(10-17)16-27/h3-4,7-8,17-19,21-23H,2,5-6,9-16H2,1H3,(H,29,34)(H2,28,30,32)/t17?,18?,19?,21?,22-,23+,27?.
What are the key properties of 1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 482.69 g/mol, XLogP of 5.05, 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-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 25414893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).