1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea

C23H30FN3OS — CID 8684251

IUPAC1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30FN3OS/c1-2-3-4-18-5-11-21(12-6-18)26-23(29)25-17-22(27-13-15-28-16-14-27)19-7-9-20(24)10-8-19/h5-12,22H,2-4,13-17H2,1H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyPFFOGIHYWWRQCA-QFIPXVFZSA-N
MW415.58 g/mol
LogP4.53
Rot. Bonds8

About 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea

1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea (PubChem CID 8684251) has the molecular formula C23H30FN3OS and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea.

Molecular Properties

Compound Name1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
PubChem CID8684251
Molecular FormulaC23H30FN3OS
Molecular Weight415.58 g/mol
Exact Mass415.21
IUPAC Name1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
SMILESCCCCc1ccc(NC(=S)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C23H30FN3OS/c1-2-3-4-18-5-11-21(12-6-18)26-23(29)25-17-22(27-13-15-28-16-14-27)19-7-9-20(24)10-8-19/h5-12,22H,2-4,13-17H2,1H3,(H2,25,26,29)/t22-/m0/s1
InChIKeyPFFOGIHYWWRQCA-QFIPXVFZSA-N
XLogP4.53
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea
CID 8684253
N-[2-(4-ethylphenyl)-2-morpholin-4-ylethyl]-4-(4-fluorophenyl)butanamide
CID 110304177
1-(4-chlorophenyl)-3-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788342
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128576
1-[2-(4-fluorophenyl)ethyl]-3-[(2R)-2-morpholin-4-yl-2-phenylethyl]urea
CID 51934907
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
CID 17459584
N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylpropanamide
CID 30334846
1-[2-(4-chlorophenyl)ethyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]urea
CID 42928186
1-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(4-nitrophenyl)thiourea
CID 8683659
1-(3-chloro-4-methylphenyl)-3-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]thiourea
CID 8788390
1-(4-ethylphenyl)-3-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ium-4-ylethyl]thiourea
CID 8684247

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The IUPAC name of 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea (CID 8684251) is 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea.
What is the SMILES notation for 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The canonical SMILES for 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea is CCCCc1ccc(NC(=S)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1.
What is the InChIKey of 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
The InChIKey is PFFOGIHYWWRQCA-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30FN3OS/c1-2-3-4-18-5-11-21(12-6-18)26-23(29)25-17-22(27-13-15-28-16-14-27)19-7-9-20(24)10-8-19/h5-12,22H,2-4,13-17H2,1H3,(H2,25,26,29)/t22-/m0/s1.
What are the key properties of 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea?
1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea has a molecular weight of 415.58 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]thiourea is sourced from PubChem (CID 8684251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).