1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea

C29H33N3O2S — CID 100625557

IUPAC1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(N4CCOCC4)cc3)c2)cc1
InChIInChI=1S/C29H33N3O2S/c1-29(2,3)24-11-9-22(10-12-24)27(33)23-5-4-6-25(19-23)31-28(35)30-20-21-7-13-26(14-8-21)32-15-17-34-18-16-32/h4-14,19H,15-18,20H2,1-3H3,(H2,30,31,35)
InChIKeyPHVGCUBIQHWLCI-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.54
Rot. Bonds6

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea (PubChem CID 100625557) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
PubChem CID100625557
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
SMILESCC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(N4CCOCC4)cc3)c2)cc1
InChIInChI=1S/C29H33N3O2S/c1-29(2,3)24-11-9-22(10-12-24)27(33)23-5-4-6-25(19-23)31-28(35)30-20-21-7-13-26(14-8-21)32-15-17-34-18-16-32/h4-14,19H,15-18,20H2,1-3H3,(H2,30,31,35)
InChIKeyPHVGCUBIQHWLCI-UHFFFAOYSA-N
XLogP5.54
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
CID 100764227
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
CID 100712949
ethyl 3-[(4-piperidin-1-ylphenyl)methylcarbamothioylamino]benzoate
CID 100623987
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100673124
1-[3-(4-tert-butylbenzoyl)phenyl]-3-(1-methylpiperidin-4-yl)thiourea
CID 100754936
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-(4-propan-2-ylphenyl)propyl]thiourea
CID 100756802
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
CID 100737360
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-[3-(4-tert-butylbenzoyl)phenyl]thiourea
CID 100761046
3-bromo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 110405123
4-tert-butyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]benzamide
CID 17475542
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
3-iodo-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 95130808

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea (CID 100625557) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea.
What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea is CC(C)(C)c1ccc(C(=O)c2cccc(NC(=S)NCc3ccc(N4CCOCC4)cc3)c2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
The InChIKey is PHVGCUBIQHWLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-29(2,3)24-11-9-22(10-12-24)27(33)23-5-4-6-25(19-23)31-28(35)30-20-21-7-13-26(14-8-21)32-15-17-34-18-16-32/h4-14,19H,15-18,20H2,1-3H3,(H2,30,31,35).
What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea?
1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea has a molecular weight of 487.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(4-morpholin-4-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100625557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).