(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone

C31H31NOS — CID 139493170

IUPAC(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
SMILESCC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3
InChIKeyMIRSHEQXFHNLJU-UHFFFAOYSA-N
MW465.66 g/mol
LogP8.68
Rot. Bonds6

About (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone

(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone (PubChem CID 139493170) has the molecular formula C31H31NOS and a molecular weight of 465.66 g/mol. Its IUPAC name is (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
PubChem CID139493170
Molecular FormulaC31H31NOS
Molecular Weight465.66 g/mol
Exact Mass465.21
IUPAC Name(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone
SMILESCC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3
InChIKeyMIRSHEQXFHNLJU-UHFFFAOYSA-N
XLogP8.68
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The IUPAC name of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone (CID 139493170) is (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone.
What is the SMILES notation for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The canonical SMILES for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone is CC(S)c1ccc(N(c2ccccc2)c2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
The InChIKey is MIRSHEQXFHNLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NOS/c1-22(34)23-12-18-28(19-13-23)32(27-8-6-5-7-9-27)29-20-14-25(15-21-29)30(33)24-10-16-26(17-11-24)31(2,3)4/h5-22,34H,1-4H3.
What are the key properties of (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone?
(4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone has a molecular weight of 465.66 g/mol, XLogP of 8.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-[4-(N-[4-(1-sulfanylethyl)phenyl]anilino)phenyl]methanone is sourced from PubChem (CID 139493170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).