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

C21H36N4OS — CID 98111296

IUPAC1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NC1CCCCC1)NC1C[C@@H]2CC[C@@H](C1)N2C(=S)NC1CCCCC1
InChIInChI=1S/C21H36N4OS/c26-20(22-15-7-3-1-4-8-15)23-17-13-18-11-12-19(14-17)25(18)21(27)24-16-9-5-2-6-10-16/h15-19H,1-14H2,(H,24,27)(H2,22,23,26)/t18-,19-/m0/s1
InChIKeyASSISOVLAIKDBR-OALUTQOASA-N
MW392.61 g/mol
LogP3.82
Rot. Bonds3

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

1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (PubChem CID 98111296) has the molecular formula C21H36N4OS and a molecular weight of 392.61 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
PubChem CID98111296
Molecular FormulaC21H36N4OS
Molecular Weight392.61 g/mol
Exact Mass392.26
IUPAC Name1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
SMILESO=C(NC1CCCCC1)NC1C[C@@H]2CC[C@@H](C1)N2C(=S)NC1CCCCC1
InChIInChI=1S/C21H36N4OS/c26-20(22-15-7-3-1-4-8-15)23-17-13-18-11-12-19(14-17)25(18)21(27)24-16-9-5-2-6-10-16/h15-19H,1-14H2,(H,24,27)(H2,22,23,26)/t18-,19-/m0/s1
InChIKeyASSISOVLAIKDBR-OALUTQOASA-N
XLogP3.82
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[(1R,5R)-8-(3-ethoxypropylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 7411477
1-cyclobutyl-3-cyclohexylurea
CID 17217147
(1R,5R)-3-acetamido-N-cyclohexyl-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467257
3-(cycloheptylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63043004
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CID 98110146
3-amino-N-cyclohexyl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 61235917
1-[(1S,5R)-9-azabicyclo[3.3.1]nonan-3-yl]-3-cyclohexylurea
CID 25415305
(1S,5R)-N-cyclohexyl-3-(cyclopropanecarbonylamino)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467268
N-[(1S,5S)-9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropanecarboxamide
CID 7403615
1-cyclohexyl-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685110
N-cycloheptyl-2-(cyclopentylamino)-2-sulfanylideneacetamide
CID 2975425
1-cyclohexyl-3-(1-oxothian-4-yl)urea
CID 116657894

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea (CID 98111296) is 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is O=C(NC1CCCCC1)NC1C[C@@H]2CC[C@@H](C1)N2C(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
The InChIKey is ASSISOVLAIKDBR-OALUTQOASA-N. The full InChI is InChI=1S/C21H36N4OS/c26-20(22-15-7-3-1-4-8-15)23-17-13-18-11-12-19(14-17)25(18)21(27)24-16-9-5-2-6-10-16/h15-19H,1-14H2,(H,24,27)(H2,22,23,26)/t18-,19-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea?
1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea has a molecular weight of 392.61 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S,5S)-8-(cyclohexylcarbamothioyl)-8-azabicyclo[3.2.1]octan-3-yl]urea is sourced from PubChem (CID 98111296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).