3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C27H36N2O3S — CID 91931113

IUPAC3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C27H36N2O3S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24H,11-12,15,28-29H2,1-6H3
InChIKeyNHGMSICQTDSAPT-UHFFFAOYSA-N
MW468.66 g/mol
LogP5.46
Rot. Bonds6

About 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione

3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 91931113) has the molecular formula C27H36N2O3S and a molecular weight of 468.66 g/mol. Its IUPAC name is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID91931113
Molecular FormulaC27H36N2O3S
Molecular Weight468.66 g/mol
Exact Mass468.24
IUPAC Name3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N
InChIInChI=1S/C27H36N2O3S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24H,11-12,15,28-29H2,1-6H3
InChIKeyNHGMSICQTDSAPT-UHFFFAOYSA-N
XLogP5.46
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.66
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 91931113) is 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1N.
What is the InChIKey of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is NHGMSICQTDSAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3S/c1-16(2)27(12-11-18-7-9-19(28)10-8-18)15-22(30)24(25(31)32-27)33-23-13-17(3)21(29)14-20(23)26(4,5)6/h7-10,13-14,16,24H,11-12,15,28-29H2,1-6H3.
What are the key properties of 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 468.66 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-6-[2-(4-aminophenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 91931113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).