O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate

C28H34N2O3S — CID 139714747

IUPACO-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate
SMILESCOC(CNc1ccccc1)COc1cccc(N(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H34N2O3S/c1-28(2,3)21-14-16-24(17-15-21)33-27(34)30(4)23-12-9-13-25(18-23)32-20-26(31-5)19-29-22-10-7-6-8-11-22/h6-18,26,29H,19-20H2,1-5H3
InChIKeyJYCHXFFQRXTZEL-UHFFFAOYSA-N
MW478.66 g/mol
LogP6.29
Rot. Bonds9

About O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate

O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate (PubChem CID 139714747) has the molecular formula C28H34N2O3S and a molecular weight of 478.66 g/mol. Its IUPAC name is O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate.

Molecular Properties

Compound NameO-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate
PubChem CID139714747
Molecular FormulaC28H34N2O3S
Molecular Weight478.66 g/mol
Exact Mass478.23
IUPAC NameO-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate
SMILESCOC(CNc1ccccc1)COc1cccc(N(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C28H34N2O3S/c1-28(2,3)21-14-16-24(17-15-21)33-27(34)30(4)23-12-9-13-25(18-23)32-20-26(31-5)19-29-22-10-7-6-8-11-22/h6-18,26,29H,19-20H2,1-5H3
InChIKeyJYCHXFFQRXTZEL-UHFFFAOYSA-N
XLogP6.29
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate?
The IUPAC name of O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate (CID 139714747) is O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate.
What is the SMILES notation for O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate?
The canonical SMILES for O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate is COC(CNc1ccccc1)COc1cccc(N(C)C(=S)Oc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate?
The InChIKey is JYCHXFFQRXTZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S/c1-28(2,3)21-14-16-24(17-15-21)33-27(34)30(4)23-12-9-13-25(18-23)32-20-26(31-5)19-29-22-10-7-6-8-11-22/h6-18,26,29H,19-20H2,1-5H3.
What are the key properties of O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate?
O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate has a molecular weight of 478.66 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-tert-butylphenyl) N-[3-(3-anilino-2-methoxypropoxy)phenyl]-N-methylcarbamothioate is sourced from PubChem (CID 139714747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).