1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C22H34N4O2S — CID 8654348

IUPAC1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C22H34N4O2S/c1-17-4-2-3-5-19(17)23-22(29)24-20-7-6-18(25-8-12-27-13-9-25)16-21(20)26-10-14-28-15-11-26/h6-7,16-17,19H,2-5,8-15H2,1H3,(H2,23,24,29)/t17-,19-/m1/s1
InChIKeyFRLQQHLIHSJZAF-IEBWSBKVSA-N
MW418.61 g/mol
LogP3.22
Rot. Bonds4

About 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 8654348) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID8654348
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(N2CCOCC2)cc1N1CCOCC1
InChIInChI=1S/C22H34N4O2S/c1-17-4-2-3-5-19(17)23-22(29)24-20-7-6-18(25-8-12-27-13-9-25)16-21(20)26-10-14-28-15-11-26/h6-7,16-17,19H,2-5,8-15H2,1H3,(H2,23,24,29)/t17-,19-/m1/s1
InChIKeyFRLQQHLIHSJZAF-IEBWSBKVSA-N
XLogP3.22
TPSA49.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
1-cyclohexyl-3-(2,4-dimorpholin-4-ylphenyl)thiourea
CID 8654290
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 9122070
N-(2-methylcyclohexyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108525006
N-(2,4-dimorpholin-4-ylphenyl)-2-methylcyclopropane-1-carboxamide
CID 112761839
1-(2,4-dimorpholin-4-ylphenyl)-3-prop-2-enylthiourea
CID 8654277
2-[methyl-[[(1R,2S)-2-methylcyclohexyl]carbamothioyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 8681927
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(2-morpholin-4-ylphenyl)thiourea
CID 98606763
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085
1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 8654348) is 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)Nc1ccc(N2CCOCC2)cc1N1CCOCC1.
What is the InChIKey of 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is FRLQQHLIHSJZAF-IEBWSBKVSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-17-4-2-3-5-19(17)23-22(29)24-20-7-6-18(25-8-12-27-13-9-25)16-21(20)26-10-14-28-15-11-26/h6-7,16-17,19H,2-5,8-15H2,1H3,(H2,23,24,29)/t17-,19-/m1/s1.
What are the key properties of 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 418.61 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimorpholin-4-ylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8654348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).