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

C20H36N4O2S — CID 7411477

IUPAC1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOCCCNC(=S)N1[C@@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2
InChIInChI=1S/C20H36N4O2S/c1-2-26-12-6-11-21-20(27)24-17-9-10-18(24)14-16(13-17)23-19(25)22-15-7-4-3-5-8-15/h15-18H,2-14H2,1H3,(H,21,27)(H2,22,23,25)/t17-,18-/m1/s1
InChIKeyHMAMSDRUYWHYFN-QZTJIDSGSA-N
MW396.60 g/mol
LogP2.91
Rot. Bonds7

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

1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 7411477) has the molecular formula C20H36N4O2S and a molecular weight of 396.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID7411477
Molecular FormulaC20H36N4O2S
Molecular Weight396.60 g/mol
Exact Mass396.26
IUPAC Name1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESCCOCCCNC(=S)N1[C@@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2
InChIInChI=1S/C20H36N4O2S/c1-2-26-12-6-11-21-20(27)24-17-9-10-18(24)14-16(13-17)23-19(25)22-15-7-4-3-5-8-15/h15-18H,2-14H2,1H3,(H,21,27)(H2,22,23,25)/t17-,18-/m1/s1
InChIKeyHMAMSDRUYWHYFN-QZTJIDSGSA-N
XLogP2.91
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 52.91
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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Related Compounds

1-(1-adamantyl)-3-[(1S,5S)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111295
1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 98111296
3-(3-ethoxypropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146734
cis-(1S,3R)-1-N,3-N-bis(3-ethoxypropyl)cyclohexane-1,3-dicarboxamide
CID 94820992
N-(3-ethoxypropyl)-3,5-dimethylpiperidine-1-carbothioamide
CID 75849537
1-cyclohexyl-3-(3-ethenoxypropyl)urea
CID 103601350
N-[(1S,5S)-9-(ethylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403625
N-cyclohexyl-2-ethoxyacetamide
CID 4141421
1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
CID 115573046
2-(cyclohexylcarbamoylamino)-N-(3-methoxypropyl)acetamide
CID 47318586
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxypropyl)thiourea
CID 115594287
N-(3-ethoxypropyl)-3-methylmorpholine-4-carbothioamide
CID 115579500

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 7411477) is 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is CCOCCCNC(=S)N1[C@@H]2CC[C@@H]1CC(NC(=O)NC1CCCCC1)C2.
What is the InChIKey of 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is HMAMSDRUYWHYFN-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H36N4O2S/c1-2-26-12-6-11-21-20(27)24-17-9-10-18(24)14-16(13-17)23-19(25)22-15-7-4-3-5-8-15/h15-18H,2-14H2,1H3,(H,21,27)(H2,22,23,25)/t17-,18-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 396.60 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 7411477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).