1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea

C30H33N3O4S — CID 10673807

IUPAC1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCOc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33N3O4S/c1-30(2,3)22-12-9-20(10-13-22)18-31-29(38)32-19-21-11-14-25(26(17-21)36-4)37-16-15-33-27(34)23-7-5-6-8-24(23)28(33)35/h5-14,17H,15-16,18-19H2,1-4H3,(H2,31,32,38)
InChIKeyMEYFOZWEHOKYGS-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.83
Rot. Bonds9

About 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea

1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea (PubChem CID 10673807) has the molecular formula C30H33N3O4S and a molecular weight of 531.68 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea
PubChem CID10673807
Molecular FormulaC30H33N3O4S
Molecular Weight531.68 g/mol
Exact Mass531.22
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea
SMILESCOc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H33N3O4S/c1-30(2,3)22-12-9-20(10-13-22)18-31-29(38)32-19-21-11-14-25(26(17-21)36-4)37-16-15-33-27(34)23-7-5-6-8-24(23)28(33)35/h5-14,17H,15-16,18-19H2,1-4H3,(H2,31,32,38)
InChIKeyMEYFOZWEHOKYGS-UHFFFAOYSA-N
XLogP4.83
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-dioxoisoindol-2-yl)-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methyl]propanamide
CID 55725283
1-benzyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 8669526
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(1,3-dioxoisoindol-2-yl)propylsulfanyl]propanamide
CID 46643233
4-tert-butyl-N-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylcarbamothioyl]benzamide
CID 54776796
5-[(1,3-dioxoisoindol-2-yl)methyl]-2-ethoxy-N-[(4-ethoxy-3-methoxyphenyl)methyl]benzamide
CID 55659737
2-[3-(2-methoxy-4-prop-2-enylphenoxy)propyl]isoindole-1,3-dione
CID 2966288
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3,4-dimethoxyphenyl)acetate
CID 3542675
N-[(3,4-dimethoxyphenyl)methyl]-4-(1,3-dioxoisoindol-2-yl)-2-(4-phenylpiperazin-1-yl)butanamide
CID 10816319
4-tert-butyl-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 8852512
2-(4-tert-butylphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 54777035
2-(1,3-dioxoisoindol-2-yl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylbutanamide
CID 55677457
N-benzyl-5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzamide
CID 7945607

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea (CID 10673807) is 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea is COc1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea?
The InChIKey is MEYFOZWEHOKYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4S/c1-30(2,3)22-12-9-20(10-13-22)18-31-29(38)32-19-21-11-14-25(26(17-21)36-4)37-16-15-33-27(34)23-7-5-6-8-24(23)28(33)35/h5-14,17H,15-16,18-19H2,1-4H3,(H2,31,32,38).
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea?
1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea has a molecular weight of 531.68 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-[[4-[2-(1,3-dioxoisoindol-2-yl)ethoxy]-3-methoxyphenyl]methyl]thiourea is sourced from PubChem (CID 10673807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).